3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C88H133IN6O18 — CID 159663525

IUPAC3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESC=C(CC(=O)OC)C(=O)OC.CC(C)CC(C)CC(CN)CC(=O)O.CC(C)CC(C)CC1CNC(=O)C1.COC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1.COc1ccc(CN2CC(CC(C)CC(C)C)CC2=O)cc1.COc1ccc(CN2CC(CI)CC2=O)cc1.COc1ccc(CN2CC(CO)CC2=O)cc1
InChIInChI=1S/C19H29NO2.C14H17NO4.C13H16INO2.C13H17NO3.C11H23NO2.C11H21NO.C7H10O4/c1-14(2)9-15(3)10-17-11-19(21)20(13-17)12-16-5-7-18(22-4)8-6-16;1-18-12-5-3-10(4-6-12)8-15-9-11(7-13(15)16)14(17)19-2;1-17-12-4-2-10(3-5-12)8-15-9-11(7-14)6-13(15)16;1-17-12-4-2-10(3-5-12)7-14-8-11(9-15)6-13(14)16;1-8(2)4-9(3)5-10(7-12)6-11(13)14;1-8(2)4-9(3)5-10-6-11(13)12-7-10;1-5(7(9)11-3)4-6(8)10-2/h5-8,14-15,17H,9-13H2,1-4H3;3-6,11H,7-9H2,1-2H3;2-5,11H,6-9H2,1H3;2-5,11,15H,6-9H2,1H3;8-10H,4-7,12H2,1-3H3,(H,13,14);8-10H,4-7H2,1-3H3,(H,12,13);1,4H2,2-3H3
InChIKeyMTCQBEOKVXPBSR-UHFFFAOYSA-N
MW1689.96 g/mol
LogP13.43
Rot. Bonds33

About 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 159663525) has the molecular formula C88H133IN6O18 and a molecular weight of 1689.96 g/mol. Its IUPAC name is 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID159663525
Molecular FormulaC88H133IN6O18
Molecular Weight1689.96 g/mol
Exact Mass1688.87
IUPAC Name3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESC=C(CC(=O)OC)C(=O)OC.CC(C)CC(C)CC(CN)CC(=O)O.CC(C)CC(C)CC1CNC(=O)C1.COC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1.COc1ccc(CN2CC(CC(C)CC(C)C)CC2=O)cc1.COc1ccc(CN2CC(CI)CC2=O)cc1.COc1ccc(CN2CC(CO)CC2=O)cc1
InChIInChI=1S/C19H29NO2.C14H17NO4.C13H16INO2.C13H17NO3.C11H23NO2.C11H21NO.C7H10O4/c1-14(2)9-15(3)10-17-11-19(21)20(13-17)12-16-5-7-18(22-4)8-6-16;1-18-12-5-3-10(4-6-12)8-15-9-11(7-13(15)16)14(17)19-2;1-17-12-4-2-10(3-5-12)8-15-9-11(7-14)6-13(15)16;1-17-12-4-2-10(3-5-12)7-14-8-11(9-15)6-13(14)16;1-8(2)4-9(3)5-10(7-12)6-11(13)14;1-8(2)4-9(3)5-10-6-11(13)12-7-10;1-5(7(9)11-3)4-6(8)10-2/h5-8,14-15,17H,9-13H2,1-4H3;3-6,11H,7-9H2,1-2H3;2-5,11H,6-9H2,1H3;2-5,11,15H,6-9H2,1H3;8-10H,4-7,12H2,1-3H3,(H,13,14);8-10H,4-7H2,1-3H3,(H,12,13);1,4H2,2-3H3
InChIKeyMTCQBEOKVXPBSR-UHFFFAOYSA-N
XLogP13.43
TPSA309.71 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.96
LogP ≤ 513.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen
CID 157119404
tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 158721728
4-(2,2-Difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 158965318
bis(tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate);(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 159088483
tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;4-(3,3-dimethylbutanoyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 159152472
4-(2,2-Difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,2-difluoroethenyl)pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 160432600
(3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one
CID 160532917
Tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride
CID 161409941
(3S)-3-(aminomethyl)-5-methyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one
CID 161676635
4-Amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one
CID 162033308
tert-butyl (3R,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;carbon dioxide;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
CID 162256886
(4S)-4-benzyloxolan-2-one;(3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-(phenylmethoxymethyl)butanal;(4R)-4-benzyl-3-pent-4-enoyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)pent-4-enoyl]-1,3-oxazolidin-2-one;carbanide;1-(4-methoxyphenyl)ethanamine;(3S)-1-[1-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidin-2-one;palladium;pent-4-enoic acid;sulfane
CID 167532298

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 159663525) is 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is C=C(CC(=O)OC)C(=O)OC.CC(C)CC(C)CC(CN)CC(=O)O.CC(C)CC(C)CC1CNC(=O)C1.COC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1.COc1ccc(CN2CC(CC(C)CC(C)C)CC2=O)cc1.COc1ccc(CN2CC(CI)CC2=O)cc1.COc1ccc(CN2CC(CO)CC2=O)cc1.
What is the InChIKey of 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MTCQBEOKVXPBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2.C14H17NO4.C13H16INO2.C13H17NO3.C11H23NO2.C11H21NO.C7H10O4/c1-14(2)9-15(3)10-17-11-19(21)20(13-17)12-16-5-7-18(22-4)8-6-16;1-18-12-5-3-10(4-6-12)8-15-9-11(7-13(15)16)14(17)19-2;1-17-12-4-2-10(3-5-12)8-15-9-11(7-14)6-13(15)16;1-17-12-4-2-10(3-5-12)7-14-8-11(9-15)6-13(14)16;1-8(2)4-9(3)5-10(7-12)6-11(13)14;1-8(2)4-9(3)5-10-6-11(13)12-7-10;1-5(7(9)11-3)4-6(8)10-2/h5-8,14-15,17H,9-13H2,1-4H3;3-6,11H,7-9H2,1-2H3;2-5,11H,6-9H2,1H3;2-5,11,15H,6-9H2,1H3;8-10H,4-7,12H2,1-3H3,(H,13,14);8-10H,4-7H2,1-3H3,(H,12,13);1,4H2,2-3H3.
What are the key properties of 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1689.96 g/mol, XLogP of 13.43, 33 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 159663525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).