(3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C20H26N2O4 — CID 120978871

IUPAC(3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C20H26N2O4/c1-14(23)21(10-9-15-5-3-2-4-6-15)13-19(24)22-11-17(16-7-8-16)18(12-22)20(25)26/h2-6,16-18H,7-13H2,1H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyKKBSLLNYQSNFOI-MSOLQXFVSA-N
MW358.44 g/mol
LogP1.65
Rot. Bonds7

About (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978871) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978871
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N(CCc1ccccc1)CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C20H26N2O4/c1-14(23)21(10-9-15-5-3-2-4-6-15)13-19(24)22-11-17(16-7-8-16)18(12-22)20(25)26/h2-6,16-18H,7-13H2,1H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyKKBSLLNYQSNFOI-MSOLQXFVSA-N
XLogP1.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[acetyl(2-phenylethyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117056
1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120533930
2-[1-[2-[acetyl(2-phenylethyl)amino]acetyl]piperidin-4-yl]-2-methoxyacetic acid
CID 154871241
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120979845
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
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
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205
1-[2-[acetyl(2-phenylethyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529295
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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978871) is (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is CC(=O)N(CCc1ccccc1)CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is KKBSLLNYQSNFOI-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14(23)21(10-9-15-5-3-2-4-6-15)13-19(24)22-11-17(16-7-8-16)18(12-22)20(25)26/h2-6,16-18H,7-13H2,1H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[acetyl(2-phenylethyl)amino]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).