(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate

C19H18N2O6 — CID 3874786

IUPAC(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N2O6/c1-26-18(22)13-4-7-15(8-5-13)27-19(23)14-6-9-16(17(12-14)21(24)25)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3
InChIKeyVZUJGVWKQHYJBU-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.20
Rot. Bonds5

About (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate

(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 3874786) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID3874786
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N2O6/c1-26-18(22)13-4-7-15(8-5-13)27-19(23)14-6-9-16(17(12-14)21(24)25)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3
InChIKeyVZUJGVWKQHYJBU-UHFFFAOYSA-N
XLogP3.20
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7901062
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7409288
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 3874786) is (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is VZUJGVWKQHYJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-26-18(22)13-4-7-15(8-5-13)27-19(23)14-6-9-16(17(12-14)21(24)25)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate?
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 370.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 3874786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).