(2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

C18H27N3O2 — CID 56716684

IUPAC(2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1ccc(C)c(C)c1
InChIInChI=1S/C18H27N3O2/c1-4-20-18(23)16-10-15(19)11-21(16)17(22)8-7-14-6-5-12(2)13(3)9-14/h5-6,9,15-16H,4,7-8,10-11,19H2,1-3H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyRAACQVNOSLAPBR-CVEARBPZSA-N
MW317.43 g/mol
LogP1.30
Rot. Bonds5

About (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 56716684) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
PubChem CID56716684
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1ccc(C)c(C)c1
InChIInChI=1S/C18H27N3O2/c1-4-20-18(23)16-10-15(19)11-21(16)17(22)8-7-14-6-5-12(2)13(3)9-14/h5-6,9,15-16H,4,7-8,10-11,19H2,1-3H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyRAACQVNOSLAPBR-CVEARBPZSA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 56716684) is (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1ccc(C)c(C)c1.
What is the InChIKey of (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is RAACQVNOSLAPBR-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-20-18(23)16-10-15(19)11-21(16)17(22)8-7-14-6-5-12(2)13(3)9-14/h5-6,9,15-16H,4,7-8,10-11,19H2,1-3H3,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 1.30, 5 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-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56716684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).