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

C17H22N2O5 — CID 8013496

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N[C@@H]2CCCCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-11-5-3-4-6-14(11)18-16(20)10-24-17(21)13-7-8-15(19(22)23)12(2)9-13/h7-9,11,14H,3-6,10H2,1-2H3,(H,18,20)/t11?,14-/m1/s1
InChIKeyANDANXYRNCZQNJ-SBXXRYSUSA-N
MW334.37 g/mol
LogP2.75
Rot. Bonds5

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

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 8013496) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID8013496
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N[C@@H]2CCCCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-11-5-3-4-6-14(11)18-16(20)10-24-17(21)13-7-8-15(19(22)23)12(2)9-13/h7-9,11,14H,3-6,10H2,1-2H3,(H,18,20)/t11?,14-/m1/s1
InChIKeyANDANXYRNCZQNJ-SBXXRYSUSA-N
XLogP2.75
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 ≤ 52.75
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

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650413
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388576
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660736
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650566
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612095
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8561598
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 8013496) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)N[C@@H]2CCCCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is ANDANXYRNCZQNJ-SBXXRYSUSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-5-3-4-6-14(11)18-16(20)10-24-17(21)13-7-8-15(19(22)23)12(2)9-13/h7-9,11,14H,3-6,10H2,1-2H3,(H,18,20)/t11?,14-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 334.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8013496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).