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

C16H22ClN5O3 — CID 67060483

IUPAC(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride
SMILESCCC[C@H](N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1)C(N)=O.Cl
InChIInChI=1S/C16H21N5O3.ClH/c1-2-3-14(16(18)22)19-12-6-7-20(10-12)15-5-4-13(21(23)24)8-11(15)9-17;/h4-5,8,12,14,19H,2-3,6-7,10H2,1H3,(H2,18,22);1H/t12-,14-;/m0./s1
InChIKeyYSKFCZKFTMXQHS-KYSPHBLOSA-N
MW367.84 g/mol
LogP1.71
Rot. Bonds7

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

(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride (PubChem CID 67060483) has the molecular formula C16H22ClN5O3 and a molecular weight of 367.84 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride
PubChem CID67060483
Molecular FormulaC16H22ClN5O3
Molecular Weight367.84 g/mol
Exact Mass367.14
IUPAC Name(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride
SMILESCCC[C@H](N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1)C(N)=O.Cl
InChIInChI=1S/C16H21N5O3.ClH/c1-2-3-14(16(18)22)19-12-6-7-20(10-12)15-5-4-13(21(23)24)8-11(15)9-17;/h4-5,8,12,14,19H,2-3,6-7,10H2,1H3,(H2,18,22);1H/t12-,14-;/m0./s1
InChIKeyYSKFCZKFTMXQHS-KYSPHBLOSA-N
XLogP1.71
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 51.71
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]-4-methylpentanamide;hydrochloride
CID 67060411
(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
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 50997706
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate
CID 123322790
(2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide
CID 67060597
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
(2S)-2-[[(3S)-1-(2-cyanophenyl)pyrrolidin-3-yl]amino]propanamide
CID 67060668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride (CID 67060483) is (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride is CCC[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]pentanamide;hydrochloride?
The InChIKey is YSKFCZKFTMXQHS-KYSPHBLOSA-N. The full InChI is InChI=1S/C16H21N5O3.ClH/c1-2-3-14(16(18)22)19-12-6-7-20(10-12)15-5-4-13(21(23)24)8-11(15)9-17;/h4-5,8,12,14,19H,2-3,6-7,10H2,1H3,(H2,18,22);1H/t12-,14-;/m0./s1.
What are the key properties of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride?
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride has a molecular weight of 367.84 g/mol, XLogP of 1.71, 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]pentanamide;hydrochloride is sourced from PubChem (CID 67060483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).