(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide

C14H21N3O — CID 118759074

IUPAC(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1
InChIInChI=1S/C14H21N3O/c1-2-16-14(18)13-8-12(15)10-17(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,15H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyVKJQCPORUQBNLD-STQMWFEESA-N
MW247.34 g/mol
LogP0.72
Rot. Bonds4

About (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide (PubChem CID 118759074) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
PubChem CID118759074
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1
InChIInChI=1S/C14H21N3O/c1-2-16-14(18)13-8-12(15)10-17(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,15H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyVKJQCPORUQBNLD-STQMWFEESA-N
XLogP0.72
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-amino-N-ethyl-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70756398
(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 56713290
(2S,4S)-4-amino-N-ethyl-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56716883
1-benzyl-N-(cyclopropylmethyl)aziridine-2-carboxamide
CID 5188811
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890
(2S,4S)-4-amino-N-ethyl-1-(5-oxo-5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 56706337
(2S,4R)-4-amino-N-methyl-1-(2-phenylmethoxyethyl)pyrrolidine-2-carboxamide
CID 56719615
(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 118759681
(2S,4R)-4-amino-N-ethyl-1-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 56700703
(2S,4S)-4-amino-N-methyl-1-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56701641
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide
CID 45222765

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide (CID 118759074) is (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1.
What is the InChIKey of (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is VKJQCPORUQBNLD-STQMWFEESA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-16-14(18)13-8-12(15)10-17(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,15H2,1H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118759074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).