(3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide

C17H25N3O2 — CID 128987164

IUPAC(3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCc1ccccc1CCNC(=O)CN1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C17H25N3O2/c1-12-5-3-4-6-14(12)7-8-19-16(21)11-20-9-13(2)15(10-20)17(18)22/h3-6,13,15H,7-11H2,1-2H3,(H2,18,22)(H,19,21)/t13-,15-/m1/s1
InChIKeyCAULLLLQDGLPPI-UKRRQHHQSA-N
MW303.41 g/mol
LogP0.71
Rot. Bonds6

About (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide

(3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 128987164) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID128987164
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCc1ccccc1CCNC(=O)CN1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C17H25N3O2/c1-12-5-3-4-6-14(12)7-8-19-16(21)11-20-9-13(2)15(10-20)17(18)22/h3-6,13,15H,7-11H2,1-2H3,(H2,18,22)(H,19,21)/t13-,15-/m1/s1
InChIKeyCAULLLLQDGLPPI-UKRRQHHQSA-N
XLogP0.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide
CID 128987186
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 120758613
N-[2-(2-methylphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95333668
1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904533
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 47010786
N-[2-(2-methylphenyl)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51177305
2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 128982783
N-[2-(2-methylphenyl)ethyl]-2-(4-methyl-2-phenylpiperazin-1-yl)acetamide
CID 112801947
N-[2-(2-methylphenyl)ethyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8834788
3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide
CID 79756212
2-(cyclopropylmethylamino)-N-[2-(2-methylphenyl)ethyl]acetamide;hydrochloride
CID 119688191
(3S,4S)-4-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 128982987

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 128987164) is (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide is Cc1ccccc1CCNC(=O)CN1C[C@@H](C)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is CAULLLLQDGLPPI-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-5-3-4-6-14(12)7-8-19-16(21)11-20-9-13(2)15(10-20)17(18)22/h3-6,13,15H,7-11H2,1-2H3,(H2,18,22)(H,19,21)/t13-,15-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 128987164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).