(2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide

C17H25N3O2 — CID 56713460

IUPAC(2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2C[C@H](N)C[C@H]2C(=O)NC(C)C)cc1C
InChIInChI=1S/C17H25N3O2/c1-10(2)19-16(21)15-8-14(18)9-20(15)17(22)13-6-5-11(3)12(4)7-13/h5-7,10,14-15H,8-9,18H2,1-4H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyLIHUSDREEMLTSR-CABCVRRESA-N
MW303.41 g/mol
LogP1.37
Rot. Bonds3

About (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 56713460) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID56713460
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2C[C@H](N)C[C@H]2C(=O)NC(C)C)cc1C
InChIInChI=1S/C17H25N3O2/c1-10(2)19-16(21)15-8-14(18)9-20(15)17(22)13-6-5-11(3)12(4)7-13/h5-7,10,14-15H,8-9,18H2,1-4H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyLIHUSDREEMLTSR-CABCVRRESA-N
XLogP1.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide
CID 56712494
(2S,4S)-4-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56712307
(2S,4R)-4-amino-1-(6-oxo-1H-pyridine-2-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56704258
(2S,4S)-4-amino-1-(5-methyl-2-phenylfuran-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56718069
(2S,4R)-4-amino-1-(5-methyl-4-phenylthiophene-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56713782
(2S,4S)-4-amino-1-(1-methylindazole-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56713767
(2S,4S)-4-amino-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56713832
(2S,4S)-4-amino-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56704892
(2S,4S)-4-amino-1-(3-chloro-4-methylphenyl)sulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56708275
(2S,4S)-4-amino-1-(2,3-dimethylquinoxaline-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide
CID 56721566
(2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56716009
(2S,4R)-4-amino-1-pent-4-enoyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56705186

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 56713460) is (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide is Cc1ccc(C(=O)N2C[C@H](N)C[C@H]2C(=O)NC(C)C)cc1C.
What is the InChIKey of (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is LIHUSDREEMLTSR-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N3O2/c1-10(2)19-16(21)15-8-14(18)9-20(15)17(22)13-6-5-11(3)12(4)7-13/h5-7,10,14-15H,8-9,18H2,1-4H3,(H,19,21)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56713460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).