(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

C17H20N2O4 — CID 120953582

IUPAC(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cccc(N3CCCC3=O)c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H20N2O4/c1-11-9-18(10-14(11)17(22)23)16(21)12-4-2-5-13(8-12)19-7-3-6-15(19)20/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,22,23)/t11-,14-/m1/s1
InChIKeyPGCBXNFRFZSKSM-BXUZGUMPSA-N
MW316.36 g/mol
LogP1.61
Rot. Bonds3

About (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120953582) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120953582
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cccc(N3CCCC3=O)c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H20N2O4/c1-11-9-18(10-14(11)17(22)23)16(21)12-4-2-5-13(8-12)19-7-3-6-15(19)20/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,22,23)/t11-,14-/m1/s1
InChIKeyPGCBXNFRFZSKSM-BXUZGUMPSA-N
XLogP1.61
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 97130043
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-[3-(4-benzoylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 18145970
2-[(2R)-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]morpholin-2-yl]acetic acid
CID 125119172
1-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 119594404
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55895253
1-[3-(3-phenoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110427239
1-[3-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 155500622
1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 124590622
1-[3-(1-hydroxyethenyl)phenyl]pyrrolidin-2-one
CID 70316561
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026
1-[3-(4-phenylmethoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 51278700

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid (CID 120953582) is (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cccc(N3CCCC3=O)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PGCBXNFRFZSKSM-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-9-18(10-14(11)17(22)23)16(21)12-4-2-5-13(8-12)19-7-3-6-15(19)20/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,22,23)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).