(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H20N2O4 — CID 124681968

IUPAC(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)NCc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H20N2O4/c1-11(19)17-9-12-3-5-13(6-4-12)14(20)18-8-7-16(2,10-18)15(21)22/h3-6H,7-10H2,1-2H3,(H,17,19)(H,21,22)/t16-/m0/s1
InChIKeyMIBRPYJNDNMIQS-INIZCTEOSA-N
MW304.35 g/mol
LogP1.26
Rot. Bonds4

About (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124681968) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124681968
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)NCc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H20N2O4/c1-11(19)17-9-12-3-5-13(6-4-12)14(20)18-8-7-16(2,10-18)15(21)22/h3-6H,7-10H2,1-2H3,(H,17,19)(H,21,22)/t16-/m0/s1
InChIKeyMIBRPYJNDNMIQS-INIZCTEOSA-N
XLogP1.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199
(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid
CID 124695626
N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 79404212
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087595
(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695753
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124681968) is (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(=O)NCc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MIBRPYJNDNMIQS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(19)17-9-12-3-5-13(6-4-12)14(20)18-8-7-16(2,10-18)15(21)22/h3-6H,7-10H2,1-2H3,(H,17,19)(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124681968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).