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

C18H24N2O4 — CID 120529295

IUPAC1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H24N2O4/c1-14(21)19(10-8-15-6-4-3-5-7-15)12-16(22)20-11-9-18(2,13-20)17(23)24/h3-7H,8-13H2,1-2H3,(H,23,24)
InChIKeyOBEMMXVTFBCHHL-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.40
Rot. Bonds6

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

1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529295) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529295
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H24N2O4/c1-14(21)19(10-8-15-6-4-3-5-7-15)12-16(22)20-11-9-18(2,13-20)17(23)24/h3-7H,8-13H2,1-2H3,(H,23,24)
InChIKeyOBEMMXVTFBCHHL-UHFFFAOYSA-N
XLogP1.40
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-N-(2-phenylethyl)acetamide
CID 97103334
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-(2-phenylethyl)acetamide
CID 113164001
1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120533930
N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-N-(2-phenylethyl)acetamide
CID 75393059
1-[2-[acetyl(2-phenylethyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117056
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(3-phenylpropyl)acetamide
CID 113165787
1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257616
1-[2-[furan-2-carbonyl(methyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146805
N-(2-morpholin-4-yl-2-oxoethyl)-N-(3-phenylpropyl)acetamide
CID 113165782
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)acetamide
CID 113164005
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113164363

Frequently Asked Questions

What is the IUPAC name of 1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 120529295) is 1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid is CC(=O)N(CCc1ccccc1)CC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OBEMMXVTFBCHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-14(21)19(10-8-15-6-4-3-5-7-15)12-16(22)20-11-9-18(2,13-20)17(23)24/h3-7H,8-13H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.40, 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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).