[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate

C22H32N2O7 — CID 59411479

IUPAC[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate
SMILESCN(CC(CC1CCCCC1)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O7/c1-22(2,3)31-20(25)23(4)15-19(14-16-8-6-5-7-9-16)30-21(26)29-18-12-10-17(11-13-18)24(27)28/h10-13,16,19H,5-9,14-15H2,1-4H3
InChIKeyVHDGFOLPAXPMPZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.32
Rot. Bonds7

About [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate

[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate (PubChem CID 59411479) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate
PubChem CID59411479
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate
SMILESCN(CC(CC1CCCCC1)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O7/c1-22(2,3)31-20(25)23(4)15-19(14-16-8-6-5-7-9-16)30-21(26)29-18-12-10-17(11-13-18)24(27)28/h10-13,16,19H,5-9,14-15H2,1-4H3
InChIKeyVHDGFOLPAXPMPZ-UHFFFAOYSA-N
XLogP5.32
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
[(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate
CID 58932628
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-cyclopentylpropanoate
CID 67439143
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate
CID 154314251
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58783471
[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-nitrobenzoate
CID 175035058
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953

Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate (CID 59411479) is [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate is CN(CC(CC1CCCCC1)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate?
The InChIKey is VHDGFOLPAXPMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-22(2,3)31-20(25)23(4)15-19(14-16-8-6-5-7-9-16)30-21(26)29-18-12-10-17(11-13-18)24(27)28/h10-13,16,19H,5-9,14-15H2,1-4H3.
What are the key properties of [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate?
[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate has a molecular weight of 436.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 59411479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).