(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

C27H45N3O9 — CID 161467903

IUPAC(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
SMILESCCC(=O)N1C(C)CC[C@H]1C(=O)O.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)O
InChIInChI=1S/3C9H15NO3/c3*1-3-8(11)10-6(2)4-5-7(10)9(12)13/h3*6-7H,3-5H2,1-2H3,(H,12,13)/t6?,7-;6-,7+;6-,7-/m010/s1
InChIKeyWCRKKFQPAVMJIH-BKSVZKPUSA-N
MW555.67 g/mol
LogP2.58
Rot. Bonds6

About (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

(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 (PubChem CID 161467903) has the molecular formula C27H45N3O9 and a molecular weight of 555.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161467903
Molecular FormulaC27H45N3O9
Molecular Weight555.67 g/mol
Exact Mass555.32
IUPAC Name(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
SMILESCCC(=O)N1C(C)CC[C@H]1C(=O)O.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)O
InChIInChI=1S/3C9H15NO3/c3*1-3-8(11)10-6(2)4-5-7(10)9(12)13/h3*6-7H,3-5H2,1-2H3,(H,12,13)/t6?,7-;6-,7+;6-,7-/m010/s1
InChIKeyWCRKKFQPAVMJIH-BKSVZKPUSA-N
XLogP2.58
TPSA172.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

1-(2-acetyl-5-methylpyrrolidin-1-yl)propan-1-one;ethane
CID 142269040
methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate
CID 89393988
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
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
(2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
CID 762557
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one
CID 118219644
1-[2-[fluoro(3-phenoxypropyl)amino]acetyl]-5-methylpyrrolidine-2-carboxylic acid
CID 170963361
2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone
CID 45080682
(2S,5R)-1-tert-butyl-5-methylpyrrolidine-2-carboxylic acid
CID 67058366
bis(2,5-dimethylpyrrolidin-1-yl)methanone
CID 91030343
(2S,5S)-2,5-dimethylpyrrolidine-1-carbothioic S-acid
CID 88721529

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)N1C(C)CC[C@H]1C(=O)O.CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)O.CCC(=O)N1[C@H](C)CC[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is WCRKKFQPAVMJIH-BKSVZKPUSA-N. The full InChI is InChI=1S/3C9H15NO3/c3*1-3-8(11)10-6(2)4-5-7(10)9(12)13/h3*6-7H,3-5H2,1-2H3,(H,12,13)/t6?,7-;6-,7+;6-,7-/m010/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.67 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161467903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).