tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C17H31N3O5 — CID 76703073

IUPACtert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCON=C1CCC(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31N3O5/c1-16(2,3)24-14(21)18-12-9-8-11(20-23-7)10-13(12)19-15(22)25-17(4,5)6/h12-13H,8-10H2,1-7H3,(H,18,21)(H,19,22)
InChIKeyKLELEYKXKYXLFJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 76703073) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID76703073
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nametert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCON=C1CCC(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31N3O5/c1-16(2,3)24-14(21)18-12-9-8-11(20-23-7)10-13(12)19-15(22)25-17(4,5)6/h12-13H,8-10H2,1-7H3,(H,18,21)(H,19,22)
InChIKeyKLELEYKXKYXLFJ-UHFFFAOYSA-N
XLogP2.96
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
tert-butyl N-[(1S,2S)-2-(ethylamino)cyclobutyl]carbamate
CID 162423539
tert-butyl N-[(2R,3R)-6-oxo-2-[(3S)-piperidin-3-yl]piperidin-3-yl]carbamate
CID 124709909
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 76703073) is tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CON=C1CCC(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is KLELEYKXKYXLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-16(2,3)24-14(21)18-12-9-8-11(20-23-7)10-13(12)19-15(22)25-17(4,5)6/h12-13H,8-10H2,1-7H3,(H,18,21)(H,19,22).
What are the key properties of tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methoxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 76703073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).