ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate

C17H22N2O5 — CID 9404070

IUPACethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N[C@H]2CCCC[C@H]2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O5/c1-3-24-17(21)13-8-12(9-14(10-13)19(22)23)16(20)18-15-7-5-4-6-11(15)2/h8-11,15H,3-7H2,1-2H3,(H,18,20)/t11-,15+/m1/s1
InChIKeyHXTKYARGLLNXAV-ABAIWWIYSA-N
MW334.37 g/mol
LogP3.08
Rot. Bonds5

About ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate (PubChem CID 9404070) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
PubChem CID9404070
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N[C@H]2CCCC[C@H]2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O5/c1-3-24-17(21)13-8-12(9-14(10-13)19(22)23)16(20)18-15-7-5-4-6-11(15)2/h8-11,15H,3-7H2,1-2H3,(H,18,20)/t11-,15+/m1/s1
InChIKeyHXTKYARGLLNXAV-ABAIWWIYSA-N
XLogP3.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.08
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'}

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Related Compounds

ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 46528322
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 11915725
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate (CID 9404070) is ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N[C@H]2CCCC[C@H]2C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is HXTKYARGLLNXAV-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-24-17(21)13-8-12(9-14(10-13)19(22)23)16(20)18-15-7-5-4-6-11(15)2/h8-11,15H,3-7H2,1-2H3,(H,18,20)/t11-,15+/m1/s1.
What are the key properties of ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 334.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9404070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).