[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate

C17H21N3O6 — CID 7775213

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-11-5-2-3-8-14(11)18-17(23)19-15(21)10-26-16(22)12-6-4-7-13(9-12)20(24)25/h4,6-7,9,11,14H,2-3,5,8,10H2,1H3,(H2,18,19,21,23)/t11-,14+/m1/s1
InChIKeyUYGYXBNLEIXVRM-RISCZKNCSA-N
MW363.37 g/mol
LogP2.16
Rot. Bonds5

About [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7775213) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID7775213
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-11-5-2-3-8-14(11)18-17(23)19-15(21)10-26-16(22)12-6-4-7-13(9-12)20(24)25/h4,6-7,9,11,14H,2-3,5,8,10H2,1H3,(H2,18,19,21,23)/t11-,14+/m1/s1
InChIKeyUYGYXBNLEIXVRM-RISCZKNCSA-N
XLogP2.16
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
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-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532312
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821145
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650566
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825669
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204764
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 55309165
N-(2-methylcyclohexyl)-2-(3-nitrophenoxy)acetamide
CID 18077039
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604082
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methylbenzoate
CID 31227624
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
2-(2-chloro-4-nitrophenoxy)-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7866088

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate (CID 7775213) is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate is C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is UYGYXBNLEIXVRM-RISCZKNCSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-11-5-2-3-8-14(11)18-17(23)19-15(21)10-26-16(22)12-6-4-7-13(9-12)20(24)25/h4,6-7,9,11,14H,2-3,5,8,10H2,1H3,(H2,18,19,21,23)/t11-,14+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 363.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7775213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).