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

C18H22N2O4 — CID 124695626

IUPAC(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2ccc(CN3CCCC3=O)cc2)C1
InChIInChI=1S/C18H22N2O4/c1-18(17(23)24)8-10-20(12-18)16(22)14-6-4-13(5-7-14)11-19-9-2-3-15(19)21/h4-7H,2-3,8-12H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyNCLJHKHKQPPEKB-SFHVURJKSA-N
MW330.38 g/mol
LogP1.75
Rot. Bonds4

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

(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124695626) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID124695626
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2ccc(CN3CCCC3=O)cc2)C1
InChIInChI=1S/C18H22N2O4/c1-18(17(23)24)8-10-20(12-18)16(22)14-6-4-13(5-7-14)11-19-9-2-3-15(19)21/h4-7H,2-3,8-12H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyNCLJHKHKQPPEKB-SFHVURJKSA-N
XLogP1.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
6-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137353
3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001351
(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695753
1-[[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 119564568
1-[[4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 146101860
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
1-[[4-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 55555950
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-[[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 120804113

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid (CID 124695626) is (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2ccc(CN3CCCC3=O)cc2)C1.
What is the InChIKey of (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NCLJHKHKQPPEKB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(17(23)24)8-10-20(12-18)16(22)14-6-4-13(5-7-14)11-19-9-2-3-15(19)21/h4-7H,2-3,8-12H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).