1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride

C16H20ClN5O3 — CID 67506829

IUPAC1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#CC1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1
InChIInChI=1S/C16H19N5O3.ClH/c17-9-14-2-1-7-20(14)16(22)15-8-12(10-18-15)19-11-3-5-13(6-4-11)21(23)24;/h3-6,12,14-15,18-19H,1-2,7-8,10H2;1H/t12-,14?,15-;/m0./s1
InChIKeyZDHMUSIUZSOBNC-KCHINKCUSA-N
MW365.82 g/mol
LogP1.67
Rot. Bonds4

About 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride

1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 67506829) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID67506829
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#CC1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1
InChIInChI=1S/C16H19N5O3.ClH/c17-9-14-2-1-7-20(14)16(22)15-8-12(10-18-15)19-11-3-5-13(6-4-11)21(23)24;/h3-6,12,14-15,18-19H,1-2,7-8,10H2;1H/t12-,14?,15-;/m0./s1
InChIKeyZDHMUSIUZSOBNC-KCHINKCUSA-N
XLogP1.67
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 67506790
1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 67507087
(2S)-1-[4-(cyclohexylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 67506593
(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506711
2-amino-N-[(3S,5S)-5-(2-cyanopyrrolidine-1-carbonyl)pyrrolidin-3-yl]acetamide
CID 67506586
2-amino-N-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 67506583
bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 10188478
(2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile
CID 15939045
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
CID 87953522
1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506377
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90794764

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 67506829) is 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is Cl.N#CC1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1.
What is the InChIKey of 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is ZDHMUSIUZSOBNC-KCHINKCUSA-N. The full InChI is InChI=1S/C16H19N5O3.ClH/c17-9-14-2-1-7-20(14)16(22)15-8-12(10-18-15)19-11-3-5-13(6-4-11)21(23)24;/h3-6,12,14-15,18-19H,1-2,7-8,10H2;1H/t12-,14?,15-;/m0./s1.
What are the key properties of 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 365.82 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 67506829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).