1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid

C15H17N3O5 — CID 119354190

IUPAC1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17N3O5/c19-14(17-6-5-10(8-17)15(20)21)9-1-4-12(16-11-2-3-11)13(7-9)18(22)23/h1,4,7,10-11,16H,2-3,5-6,8H2,(H,20,21)
InChIKeyNKJRTFPPOYSMHB-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.72
Rot. Bonds5

About 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid

1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354190) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119354190
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17N3O5/c19-14(17-6-5-10(8-17)15(20)21)9-1-4-12(16-11-2-3-11)13(7-9)18(22)23/h1,4,7,10-11,16H,2-3,5-6,8H2,(H,20,21)
InChIKeyNKJRTFPPOYSMHB-UHFFFAOYSA-N
XLogP1.72
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid (CID 119354190) is 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NKJRTFPPOYSMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-14(17-6-5-10(8-17)15(20)21)9-1-4-12(16-11-2-3-11)13(7-9)18(22)23/h1,4,7,10-11,16H,2-3,5-6,8H2,(H,20,21).
What are the key properties of 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid?
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).