methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate

C19H18N2O5 — CID 42929266

IUPACmethyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NC(c2ccccc2)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O5/c1-26-19(23)15-9-14(10-16(11-15)21(24)25)18(22)20-17(13-7-8-13)12-5-3-2-4-6-12/h2-6,9-11,13,17H,7-8H2,1H3,(H,20,22)
InChIKeyXLJLUVFIKUBRDP-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.26
Rot. Bonds6

About methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate (PubChem CID 42929266) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
PubChem CID42929266
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NC(c2ccccc2)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O5/c1-26-19(23)15-9-14(10-16(11-15)21(24)25)18(22)20-17(13-7-8-13)12-5-3-2-4-6-12/h2-6,9-11,13,17H,7-8H2,1H3,(H,20,22)
InChIKeyXLJLUVFIKUBRDP-UHFFFAOYSA-N
XLogP3.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
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'}

Analyze methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
N-(1-cyclopropylethyl)-3,5-dinitrobenzamide
CID 47113794
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide
CID 86956169
methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 55711483
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
CID 95630341
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate (CID 42929266) is methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NC(c2ccccc2)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is XLJLUVFIKUBRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-26-19(23)15-9-14(10-16(11-15)21(24)25)18(22)20-17(13-7-8-13)12-5-3-2-4-6-12/h2-6,9-11,13,17H,7-8H2,1H3,(H,20,22).
What are the key properties of methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 354.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 42929266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).