[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

C18H24N2O6 — CID 9388576

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-3-25-16-9-8-13(10-15(16)20(23)24)18(22)26-11-17(21)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,21)/t12-,14+/m0/s1
InChIKeyMRWJNEJJZNAFHN-GXTWGEPZSA-N
MW364.40 g/mol
LogP2.85
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9388576) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9388576
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-3-25-16-9-8-13(10-15(16)20(23)24)18(22)26-11-17(21)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,21)/t12-,14+/m0/s1
InChIKeyMRWJNEJJZNAFHN-GXTWGEPZSA-N
XLogP2.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013496
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650413
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712143
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8561598
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 11908007
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363547
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650566
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 9388576) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is MRWJNEJJZNAFHN-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-3-25-16-9-8-13(10-15(16)20(23)24)18(22)26-11-17(21)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,21)/t12-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 364.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9388576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).