(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide

C15H19N5O3 — CID 50997704

IUPAC(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C15H19N5O3/c1-2-13(17)15(21)18-11-5-6-19(9-11)14-4-3-12(20(22)23)7-10(14)8-16/h3-4,7,11,13H,2,5-6,9,17H2,1H3,(H,18,21)/t11-,13-/m0/s1
InChIKeyJVXYIJOZLFCNHO-AAEUAGOBSA-N
MW317.35 g/mol
LogP0.90
Rot. Bonds5

About (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide

(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide (PubChem CID 50997704) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
PubChem CID50997704
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C15H19N5O3/c1-2-13(17)15(21)18-11-5-6-19(9-11)14-4-3-12(20(22)23)7-10(14)8-16/h3-4,7,11,13H,2,5-6,9,17H2,1H3,(H,18,21)/t11-,13-/m0/s1
InChIKeyJVXYIJOZLFCNHO-AAEUAGOBSA-N
XLogP0.90
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 50997706
(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide
CID 50996092
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride
CID 67060483
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride
CID 67060411
tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate
CID 123322790
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide
CID 67060644
(2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide
CID 50995190
2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide
CID 75597994
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-amino-N-[1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide
CID 75597941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide (CID 50997704) is (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide is CC[C@H](N)C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide?
The InChIKey is JVXYIJOZLFCNHO-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-2-13(17)15(21)18-11-5-6-19(9-11)14-4-3-12(20(22)23)7-10(14)8-16/h3-4,7,11,13H,2,5-6,9,17H2,1H3,(H,18,21)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide?
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide has a molecular weight of 317.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 50997704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).