1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid

C17H22N2O4 — CID 120533930

IUPAC1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H22N2O4/c1-13(20)18(9-7-14-5-3-2-4-6-14)12-16(21)19-10-8-15(11-19)17(22)23/h2-6,15H,7-12H2,1H3,(H,22,23)
InChIKeyFSEMXXQJLUUWTG-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.01
Rot. Bonds6

About 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120533930) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120533930
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H22N2O4/c1-13(20)18(9-7-14-5-3-2-4-6-14)12-16(21)19-10-8-15(11-19)17(22)23/h2-6,15H,7-12H2,1H3,(H,22,23)
InChIKeyFSEMXXQJLUUWTG-UHFFFAOYSA-N
XLogP1.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[acetyl(2-phenylethyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117056
(3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978871
2-[1-[2-[acetyl(2-phenylethyl)amino]acetyl]piperidin-4-yl]-2-methoxyacetic acid
CID 154871241
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529295
2-[(1-acetylpiperidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 119347235
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-(2-phenylethyl)acetamide
CID 113164001
N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-N-(2-phenylethyl)acetamide
CID 75393059
N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)acetamide
CID 113164005
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(3-phenylpropyl)acetamide
CID 113165787
4-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 120524552
2-(dimethylamino)-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285051

Frequently Asked Questions

What is the IUPAC name of 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid (CID 120533930) is 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid is CC(=O)N(CCc1ccccc1)CC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FSEMXXQJLUUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-13(20)18(9-7-14-5-3-2-4-6-14)12-16(21)19-10-8-15(11-19)17(22)23/h2-6,15H,7-12H2,1H3,(H,22,23).
What are the key properties of 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120533930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).