(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride

C17H24ClN5O3 — CID 67060411

IUPAC(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1)C(N)=O.Cl
InChIInChI=1S/C17H23N5O3.ClH/c1-11(2)7-15(17(19)23)20-13-5-6-21(10-13)16-4-3-14(22(24)25)8-12(16)9-18;/h3-4,8,11,13,15,20H,5-7,10H2,1-2H3,(H2,19,23);1H/t13-,15-;/m0./s1
InChIKeyOKHWNZBRAQWPBJ-SLHAJLBXSA-N
MW381.86 g/mol
LogP1.96
Rot. Bonds7

About (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride

(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride (PubChem CID 67060411) has the molecular formula C17H24ClN5O3 and a molecular weight of 381.86 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride
PubChem CID67060411
Molecular FormulaC17H24ClN5O3
Molecular Weight381.86 g/mol
Exact Mass381.16
IUPAC Name(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1)C(N)=O.Cl
InChIInChI=1S/C17H23N5O3.ClH/c1-11(2)7-15(17(19)23)20-13-5-6-21(10-13)16-4-3-14(22(24)25)8-12(16)9-18;/h3-4,8,11,13,15,20H,5-7,10H2,1-2H3,(H2,19,23);1H/t13-,15-;/m0./s1
InChIKeyOKHWNZBRAQWPBJ-SLHAJLBXSA-N
XLogP1.96
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 51.96
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-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride
CID 67060483
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 50997706
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide
CID 67060644
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
CID 50997704
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
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-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide
CID 67060597
(2S)-2-[[(3S)-1-(2-cyanophenyl)pyrrolidin-3-yl]amino]propanamide
CID 67060668
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
4-(2-cyano-4-nitroanilino)piperidine-1-carboxamide
CID 43790302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride (CID 67060411) is (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1)C(N)=O.Cl.
What is the InChIKey of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride?
The InChIKey is OKHWNZBRAQWPBJ-SLHAJLBXSA-N. The full InChI is InChI=1S/C17H23N5O3.ClH/c1-11(2)7-15(17(19)23)20-13-5-6-21(10-13)16-4-3-14(22(24)25)8-12(16)9-18;/h3-4,8,11,13,15,20H,5-7,10H2,1-2H3,(H2,19,23);1H/t13-,15-;/m0./s1.
What are the key properties of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride?
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride has a molecular weight of 381.86 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 67060411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).