(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid

C16H20N2O4 — CID 124682101

IUPAC(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N[C@@H](CC(=O)N1CC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-11(19)17-14(12-5-3-2-4-6-12)9-15(20)18-8-7-13(10-18)16(21)22/h2-6,13-14H,7-10H2,1H3,(H,17,19)(H,21,22)/t13-,14+/m1/s1
InChIKeyKHTGCKVQPLTRJE-KGLIPLIRSA-N
MW304.35 g/mol
LogP1.19
Rot. Bonds5

About (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124682101) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124682101
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N[C@@H](CC(=O)N1CC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-11(19)17-14(12-5-3-2-4-6-12)9-15(20)18-8-7-13(10-18)16(21)22/h2-6,13-14H,7-10H2,1H3,(H,17,19)(H,21,22)/t13-,14+/m1/s1
InChIKeyKHTGCKVQPLTRJE-KGLIPLIRSA-N
XLogP1.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119411136
(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124682319
N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide
CID 11938692
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084
(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514247
4-(3-acetamido-3-phenylpropanoyl)morpholine-2-carboxylic acid
CID 119239507
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119561695
N-[(1S)-3-oxo-1-phenyl-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propyl]acetamide
CID 36940029
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
(3S)-1-[(3R)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134807
(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134805
N-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 86933017

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid (CID 124682101) is (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid is CC(=O)N[C@@H](CC(=O)N1CC[C@@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KHTGCKVQPLTRJE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(19)17-14(12-5-3-2-4-6-12)9-15(20)18-8-7-13(10-18)16(21)22/h2-6,13-14H,7-10H2,1H3,(H,17,19)(H,21,22)/t13-,14+/m1/s1.
What are the key properties of (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124682101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).