tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate

C17H30N2O6 — CID 166871035

IUPACtert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate
SMILESCC/C=C(/ON)C1(NC(=O)OC(C)(C)C)COC2(CCOCC2)OC1
InChIInChI=1S/C17H30N2O6/c1-5-6-13(25-18)16(19-14(20)24-15(2,3)4)11-22-17(23-12-16)7-9-21-10-8-17/h6H,5,7-12,18H2,1-4H3,(H,19,20)/b13-6+
InChIKeyCJICWGCFXBUBFO-AWNIVKPZSA-N
MW358.44 g/mol
LogP1.99
Rot. Bonds4

About tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate

tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate (PubChem CID 166871035) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate
PubChem CID166871035
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Nametert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate
SMILESCC/C=C(/ON)C1(NC(=O)OC(C)(C)C)COC2(CCOCC2)OC1
InChIInChI=1S/C17H30N2O6/c1-5-6-13(25-18)16(19-14(20)24-15(2,3)4)11-22-17(23-12-16)7-9-21-10-8-17/h6H,5,7-12,18H2,1-4H3,(H,19,20)/b13-6+
InChIKeyCJICWGCFXBUBFO-AWNIVKPZSA-N
XLogP1.99
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate with MolForge

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Related Compounds

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
tert-butyl N-(1,5,9-trioxaspiro[5.5]undecan-3-yl)carbamate
CID 175877569
tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate
CID 106300353
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
CID 130559641
tert-butyl N-[(4-ethyloxan-4-yl)methyl]carbamate
CID 130674392
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
tert-butyl N-[4-[(4-methyl-1-propan-2-ylpiperidin-4-yl)carbamoyl]oxan-4-yl]carbamate
CID 134515075
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid
CID 168798208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate (CID 166871035) is tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate is CC/C=C(/ON)C1(NC(=O)OC(C)(C)C)COC2(CCOCC2)OC1.
What is the InChIKey of tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate?
The InChIKey is CJICWGCFXBUBFO-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-5-6-13(25-18)16(19-14(20)24-15(2,3)4)11-22-17(23-12-16)7-9-21-10-8-17/h6H,5,7-12,18H2,1-4H3,(H,19,20)/b13-6+.
What are the key properties of tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate?
tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(E)-1-aminooxybut-1-enyl]-1,5,9-trioxaspiro[5.5]undecan-3-yl]carbamate is sourced from PubChem (CID 166871035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).