methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate

C19H19N3O5 — CID 55516795

IUPACmethyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19N3O5/c1-27-19(24)14-7-8-17(21-9-2-3-10-21)16(12-14)20-18(23)13-5-4-6-15(11-13)22(25)26/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,23)
InChIKeyNIOFDYSFALBOMY-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.23
Rot. Bonds5

About methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55516795) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55516795
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namemethyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19N3O5/c1-27-19(24)14-7-8-17(21-9-2-3-10-21)16(12-14)20-18(23)13-5-4-6-15(11-13)22(25)26/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,23)
InChIKeyNIOFDYSFALBOMY-UHFFFAOYSA-N
XLogP3.23
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
5-[(3-nitrobenzoyl)amino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 1063217
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 17313314
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate (CID 55516795) is methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is NIOFDYSFALBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-27-19(24)14-7-8-17(21-9-2-3-10-21)16(12-14)20-18(23)13-5-4-6-15(11-13)22(25)26/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,23).
What are the key properties of methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 369.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55516795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).