[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate

C17H22N2O5 — CID 40574454

IUPAC[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H22N2O5/c1-12(16(20)18-11-13-5-3-2-4-6-13)24-17(21)14-7-9-15(10-8-14)19(22)23/h7-10,12-13H,2-6,11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyCHBJXPKVGPMFQX-GFCCVEGCSA-N
MW334.37 g/mol
LogP2.84
Rot. Bonds6

About [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate (PubChem CID 40574454) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
PubChem CID40574454
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H22N2O5/c1-12(16(20)18-11-13-5-3-2-4-6-13)24-17(21)14-7-9-15(10-8-14)19(22)23/h7-10,12-13H,2-6,11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyCHBJXPKVGPMFQX-GFCCVEGCSA-N
XLogP2.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.84
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

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 40699579
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834848
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 7860879
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504419
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802873
butan-2-yl 4-nitrobenzoate
CID 591695
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 40819633

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate (CID 40574454) is [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The InChIKey is CHBJXPKVGPMFQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12(16(20)18-11-13-5-3-2-4-6-13)24-17(21)14-7-9-15(10-8-14)19(22)23/h7-10,12-13H,2-6,11H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate?
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate has a molecular weight of 334.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 40574454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).