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

C17H22N2O5 — CID 2612095

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-11-6-3-4-9-14(11)18-15(20)10-24-17(21)13-8-5-7-12(2)16(13)19(22)23/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3,(H,18,20)/t11-,14-/m1/s1
InChIKeyWBMRUJUQXUYRGA-BXUZGUMPSA-N
MW334.37 g/mol
LogP2.75
Rot. Bonds5

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

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 2612095) 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-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID2612095
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-11-6-3-4-9-14(11)18-15(20)10-24-17(21)13-8-5-7-12(2)16(13)19(22)23/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3,(H,18,20)/t11-,14-/m1/s1
InChIKeyWBMRUJUQXUYRGA-BXUZGUMPSA-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-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2488552
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013496
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969722
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 2612095) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)c1[N+](=O)[O-].
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is WBMRUJUQXUYRGA-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-6-3-4-9-14(11)18-15(20)10-24-17(21)13-8-5-7-12(2)16(13)19(22)23/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3,(H,18,20)/t11-,14-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-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-2-nitrobenzoate is sourced from PubChem (CID 2612095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).