1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride

C14H21ClN4O3 — CID 119412131

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H20N4O3.ClH/c15-11-7-9-17(10-11)14(19)2-1-8-16-12-3-5-13(6-4-12)18(20)21;/h3-6,11,16H,1-2,7-10,15H2;1H/t11-;/m1./s1
InChIKeyCXWGSMUKIKUKBQ-RFVHGSKJSA-N
MW328.80 g/mol
LogP1.77
Rot. Bonds6

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride (PubChem CID 119412131) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
PubChem CID119412131
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H20N4O3.ClH/c15-11-7-9-17(10-11)14(19)2-1-8-16-12-3-5-13(6-4-12)18(20)21;/h3-6,11,16H,1-2,7-10,15H2;1H/t11-;/m1./s1
InChIKeyCXWGSMUKIKUKBQ-RFVHGSKJSA-N
XLogP1.77
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51653150
1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
CID 119251285
(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950694
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 31370271
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
CID 86973524
(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride (CID 119412131) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride?
The InChIKey is CXWGSMUKIKUKBQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H20N4O3.ClH/c15-11-7-9-17(10-11)14(19)2-1-8-16-12-3-5-13(6-4-12)18(20)21;/h3-6,11,16H,1-2,7-10,15H2;1H/t11-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride is sourced from PubChem (CID 119412131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).