[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

C19H26N2O5 — CID 8630134

IUPAC[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1)C1CCCCC1
InChIInChI=1S/C19H26N2O5/c1-4-20(16-8-6-5-7-9-16)18(22)14(3)26-19(23)15-10-11-17(21(24)25)13(2)12-15/h10-12,14,16H,4-9H2,1-3H3/t14-/m1/s1
InChIKeyPGWORKQNWXVAAU-CQSZACIVSA-N
MW362.43 g/mol
LogP3.63
Rot. Bonds6

About [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 8630134) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID8630134
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1)C1CCCCC1
InChIInChI=1S/C19H26N2O5/c1-4-20(16-8-6-5-7-9-16)18(22)14(3)26-19(23)15-10-11-17(21(24)25)13(2)12-15/h10-12,14,16H,4-9H2,1-3H3/t14-/m1/s1
InChIKeyPGWORKQNWXVAAU-CQSZACIVSA-N
XLogP3.63
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
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

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 26004596
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759501
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2674348
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18284288
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 5078515
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
CID 96542030

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (CID 8630134) is [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is CCN(C(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1)C1CCCCC1.
What is the InChIKey of [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is PGWORKQNWXVAAU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-4-20(16-8-6-5-7-9-16)18(22)14(3)26-19(23)15-10-11-17(21(24)25)13(2)12-15/h10-12,14,16H,4-9H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 362.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8630134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).