dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole

C117H165N17O12 — CID 159491065

IUPACdimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole
SMILESC=C(CC(=O)OC)C(=O)OC.COC(=O)C1CC(=O)N([C@H](C)c2ccccc2)C1.COC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1.C[C@@H](N)c1ccccc1.C[C@H](c1ccccc1)N1CCC(CO)C1.C[C@H](c1ccccc1)N1CCC(Cn2ccnc2)C1.C[C@H](c1ccccc1)N1CC[C@@H](CO)C1.C[C@H](c1ccccc1)N1CC[C@@H](Cn2ccnc2)C1.[H][H].[H][H].c1cn(CC2CCNC2)cn1.c1cn(C[C@@H]2CCNC2)cn1
InChIInChI=1S/2C16H21N3.2C14H17NO3.2C13H19NO.2C8H13N3.C8H11N.C7H10O4.2H2/c2*1-14(16-5-3-2-4-6-16)19-9-7-15(12-19)11-18-10-8-17-13-18;2*1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2;2*1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15;2*1-2-9-5-8(1)6-11-4-3-10-7-11;1-7(9)8-5-3-2-4-6-8;1-5(7(9)11-3)4-6(8)10-2;;/h2*2-6,8,10,13-15H,7,9,11-12H2,1H3;2*3-7,10,12H,8-9H2,1-2H3;2*2-6,11-12,15H,7-10H2,1H3;2*3-4,7-9H,1-2,5-6H2;2-7H,9H2,1H3;1,4H2,2-3H3;2*1H/t14-,15?;14-,15+;10-,12?;10-,12-;11-,12?;11-,12-;8-;;7-;;;/m1111111.1.../s1
InChIKeyLYEVCZFUGACAMP-PKLWPYGHSA-N
MW2001.71 g/mol
LogP17.06
Rot. Bonds28

About dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole

dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole (PubChem CID 159491065) has the molecular formula C117H165N17O12 and a molecular weight of 2001.71 g/mol. Its IUPAC name is dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole.

Molecular Properties

Compound Namedimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole
PubChem CID159491065
Molecular FormulaC117H165N17O12
Molecular Weight2001.71 g/mol
Exact Mass2000.28
IUPAC Namedimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole
SMILESC=C(CC(=O)OC)C(=O)OC.COC(=O)C1CC(=O)N([C@H](C)c2ccccc2)C1.COC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1.C[C@@H](N)c1ccccc1.C[C@H](c1ccccc1)N1CCC(CO)C1.C[C@H](c1ccccc1)N1CCC(Cn2ccnc2)C1.C[C@H](c1ccccc1)N1CC[C@@H](CO)C1.C[C@H](c1ccccc1)N1CC[C@@H](Cn2ccnc2)C1.[H][H].[H][H].c1cn(CC2CCNC2)cn1.c1cn(C[C@@H]2CCNC2)cn1
InChIInChI=1S/2C16H21N3.2C14H17NO3.2C13H19NO.2C8H13N3.C8H11N.C7H10O4.2H2/c2*1-14(16-5-3-2-4-6-16)19-9-7-15(12-19)11-18-10-8-17-13-18;2*1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2;2*1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15;2*1-2-9-5-8(1)6-11-4-3-10-7-11;1-7(9)8-5-3-2-4-6-8;1-5(7(9)11-3)4-6(8)10-2;;/h2*2-6,8,10,13-15H,7,9,11-12H2,1H3;2*3-7,10,12H,8-9H2,1-2H3;2*2-6,11-12,15H,7-10H2,1H3;2*3-4,7-9H,1-2,5-6H2;2-7H,9H2,1H3;1,4H2,2-3H3;2*1H/t14-,15?;14-,15+;10-,12?;10-,12-;11-,12?;11-,12-;8-;;7-;;;/m1111111.1.../s1
InChIKeyLYEVCZFUGACAMP-PKLWPYGHSA-N
XLogP17.06
TPSA320.60 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002001.71
LogP ≤ 517.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole with MolForge

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Related Compounds

molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol
CID 159542659
sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide
CID 160627584
methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride
CID 158593229
(5R)-1-azabicyclo[3.2.1]octan-3-amine;(5R)-1-azabicyclo[3.2.1]octan-3-one;(3S)-3-(chloromethyl)-1-[(1S)-1-phenylethyl]pyrrolidine;2-methylidenebutanedioic acid;methyl 2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetate;(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;(5R)-1-[(1S)-1-phenylethyl]-1-azoniabicyclo[3.2.1]octan-3-one;2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]acetonitrile;[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;chloride;trihydrochloride
CID 161470107
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
ethyl 3-oxo-3-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 10357607
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
5-oxo-1-(1-phenylethyl)-N-(2-piperidin-3-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119554911
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 119538330
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9166196

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole?
The IUPAC name of dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole (CID 159491065) is dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole.
What is the SMILES notation for dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole?
The canonical SMILES for dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole is C=C(CC(=O)OC)C(=O)OC.COC(=O)C1CC(=O)N([C@H](C)c2ccccc2)C1.COC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1.C[C@@H](N)c1ccccc1.C[C@H](c1ccccc1)N1CCC(CO)C1.C[C@H](c1ccccc1)N1CCC(Cn2ccnc2)C1.C[C@H](c1ccccc1)N1CC[C@@H](CO)C1.C[C@H](c1ccccc1)N1CC[C@@H](Cn2ccnc2)C1.[H][H].[H][H].c1cn(CC2CCNC2)cn1.c1cn(C[C@@H]2CCNC2)cn1.
What is the InChIKey of dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole?
The InChIKey is LYEVCZFUGACAMP-PKLWPYGHSA-N. The full InChI is InChI=1S/2C16H21N3.2C14H17NO3.2C13H19NO.2C8H13N3.C8H11N.C7H10O4.2H2/c2*1-14(16-5-3-2-4-6-16)19-9-7-15(12-19)11-18-10-8-17-13-18;2*1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2;2*1-11(13-5-3-2-4-6-13)14-8-7-12(9-14)10-15;2*1-2-9-5-8(1)6-11-4-3-10-7-11;1-7(9)8-5-3-2-4-6-8;1-5(7(9)11-3)4-6(8)10-2;;/h2*2-6,8,10,13-15H,7,9,11-12H2,1H3;2*3-7,10,12H,8-9H2,1-2H3;2*2-6,11-12,15H,7-10H2,1H3;2*3-4,7-9H,1-2,5-6H2;2-7H,9H2,1H3;1,4H2,2-3H3;2*1H/t14-,15?;14-,15+;10-,12?;10-,12-;11-,12?;11-,12-;8-;;7-;;;/m1111111.1.../s1.
What are the key properties of dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole?
dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole has a molecular weight of 2001.71 g/mol, XLogP of 17.06, 28 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole is sourced from PubChem (CID 159491065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).