trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate

C23H26N2O5 — CID 51643658

IUPACtrans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H26N2O5/c1-2-16-10-12-18(13-11-16)24-22(26)20-8-3-4-9-21(20)23(27)30-15-17-6-5-7-19(14-17)25(28)29/h5-7,10-14,20-21H,2-4,8-9,15H2,1H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyIZUCGDDHQMDCNZ-NHCUHLMSSA-N
MW410.47 g/mol
LogP4.65
Rot. Bonds7

About trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate

trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 51643658) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID51643658
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nametrans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H26N2O5/c1-2-16-10-12-18(13-11-16)24-22(26)20-8-3-4-9-21(20)23(27)30-15-17-6-5-7-19(14-17)25(28)29/h5-7,10-14,20-21H,2-4,8-9,15H2,1H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyIZUCGDDHQMDCNZ-NHCUHLMSSA-N
XLogP4.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.65
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

[4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 19590675
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
(3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate
CID 87984188
(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate
CID 94434618
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
CID 891541
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
CID 7864960
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
(3-ethylphenyl)methyl cyclopropanecarboxylate
CID 137495375

Frequently Asked Questions

What is the IUPAC name of trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate (CID 51643658) is trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate is CCc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is IZUCGDDHQMDCNZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-2-16-10-12-18(13-11-16)24-22(26)20-8-3-4-9-21(20)23(27)30-15-17-6-5-7-19(14-17)25(28)29/h5-7,10-14,20-21H,2-4,8-9,15H2,1H3,(H,24,26)/t20-,21-/m1/s1.
What are the key properties of trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 51643658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).