butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid

C59H102N6O18 — CID 162190772

IUPACbutan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
SMILESCCC(=O)N1C(C)CC[C@H]1C(=O)OC.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)OC.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)OC.CCC(C)=O.COC(=O)[C@@H]1CCC(C)N1
InChIInChI=1S/3C10H17NO3.2C9H15NO3.C7H13NO2.C4H8O/c3*1-4-9(12)11-7(2)5-6-8(11)10(13)14-3;2*1-3-8(11)10-6(2)4-5-7(10)9(12)13;1-5-3-4-6(8-5)7(9)10-2;1-3-4(2)5/h3*7-8H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3,(H,12,13);5-6,8H,3-4H2,1-2H3;3H2,1-2H3/t7?,8-;7-,8+;7-,8-;6-,7+;6-,7-;5?,6-;/m010100./s1
InChIKeyZQGQWQRYQBVWSR-ZTHBDXMVSA-N
MW1183.49 g/mol
LogP5.85
Rot. Bonds12

About butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid

butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid (PubChem CID 162190772) has the molecular formula C59H102N6O18 and a molecular weight of 1183.49 g/mol. Its IUPAC name is butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namebutan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
PubChem CID162190772
Molecular FormulaC59H102N6O18
Molecular Weight1183.49 g/mol
Exact Mass1182.73
IUPAC Namebutan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
SMILESCCC(=O)N1C(C)CC[C@H]1C(=O)OC.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)OC.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)OC.CCC(C)=O.COC(=O)[C@@H]1CCC(C)N1
InChIInChI=1S/3C10H17NO3.2C9H15NO3.C7H13NO2.C4H8O/c3*1-4-9(12)11-7(2)5-6-8(11)10(13)14-3;2*1-3-8(11)10-6(2)4-5-7(10)9(12)13;1-5-3-4-6(8-5)7(9)10-2;1-3-4(2)5/h3*7-8H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3,(H,12,13);5-6,8H,3-4H2,1-2H3;3H2,1-2H3/t7?,8-;7-,8+;7-,8-;6-,7+;6-,7-;5?,6-;/m010100./s1
InChIKeyZQGQWQRYQBVWSR-ZTHBDXMVSA-N
XLogP5.85
TPSA310.45 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.49
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate
CID 89393988
(2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 161467903
methyl (2R,5R)-5-methylpyrrolidine-2-carboxylate
CID 45089980
methyl (2S,5R)-5-methylpyrrolidine-2-carboxylate;hydrochloride
CID 162341812
1-(2-acetyl-5-methylpyrrolidin-1-yl)propan-1-one;ethane
CID 142269040
methyl 6-methylpiperidine-2-carboxylate
CID 13205605
(2S,5R)-5-methylpyrrolidine-2-carboxylic acid
CID 6995039
2-[(2R,5S)-5-methoxycarbonyl-1-(3-methoxy-3-oxopropanoyl)pyrrolidin-2-yl]acetic acid
CID 162681176
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
methyl (3R,6S)-6-methyl-1-propanoylpiperidine-3-carboxylate
CID 169210735
(2R,5R)-2-methoxycarbonyl-5-propylpyrrolidine-1-carboxylic acid
CID 150419156

Frequently Asked Questions

What is the IUPAC name of butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid?
The IUPAC name of butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid (CID 162190772) is butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid is CCC(=O)N1C(C)CC[C@H]1C(=O)OC.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)OC.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)OC.CCC(C)=O.COC(=O)[C@@H]1CCC(C)N1.
What is the InChIKey of butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid?
The InChIKey is ZQGQWQRYQBVWSR-ZTHBDXMVSA-N. The full InChI is InChI=1S/3C10H17NO3.2C9H15NO3.C7H13NO2.C4H8O/c3*1-4-9(12)11-7(2)5-6-8(11)10(13)14-3;2*1-3-8(11)10-6(2)4-5-7(10)9(12)13;1-5-3-4-6(8-5)7(9)10-2;1-3-4(2)5/h3*7-8H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3,(H,12,13);5-6,8H,3-4H2,1-2H3;3H2,1-2H3/t7?,8-;7-,8+;7-,8-;6-,7+;6-,7-;5?,6-;/m010100./s1.
What are the key properties of butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid?
butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid has a molecular weight of 1183.49 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;methyl (2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylate;methyl (2S)-5-methylpyrrolidine-2-carboxylate;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162190772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).