methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate

C27H25N3O6 — CID 10874596

IUPACmethyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1N(Cc1ccc(-c2ccccc2C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H25N3O6/c1-27(2,3)36-26(32)29(24-22(25(31)35-4)10-7-11-23(24)30(33)34)17-18-12-14-19(15-13-18)21-9-6-5-8-20(21)16-28/h5-15H,17H2,1-4H3
InChIKeyPUMUDLJJTIMDFU-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.86
Rot. Bonds6

About methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate

methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate (PubChem CID 10874596) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
PubChem CID10874596
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Namemethyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1N(Cc1ccc(-c2ccccc2C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H25N3O6/c1-27(2,3)36-26(32)29(24-22(25(31)35-4)10-7-11-23(24)30(33)34)17-18-12-14-19(15-13-18)21-9-6-5-8-20(21)16-28/h5-15H,17H2,1-4H3
InChIKeyPUMUDLJJTIMDFU-UHFFFAOYSA-N
XLogP5.86
TPSA122.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.86
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'}

Analyze methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate with MolForge

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Related Compounds

tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 10480115
methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate
CID 86637965
methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 160943695
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
CID 18693016
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
CID 67667245
methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate
CID 23365592
ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
CID 15338344
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate
CID 87871007
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
CID 176684196
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate
CID 87871091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate?
The IUPAC name of methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate (CID 10874596) is methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1N(Cc1ccc(-c2ccccc2C#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate?
The InChIKey is PUMUDLJJTIMDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-27(2,3)36-26(32)29(24-22(25(31)35-4)10-7-11-23(24)30(33)34)17-18-12-14-19(15-13-18)21-9-6-5-8-20(21)16-28/h5-15H,17H2,1-4H3.
What are the key properties of methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate?
methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate has a molecular weight of 487.51 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate is sourced from PubChem (CID 10874596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).