tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate

C15H28N2O3 — CID 107253288

IUPACtert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCC1CCOCC1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-9-5-4-8-16-12-13-6-10-19-11-7-13/h4-5,13,16H,6-12H2,1-3H3,(H,17,18)/b5-4+
InChIKeyVSGOYJQNCZUTBV-SNAWJCMRSA-N
MW284.40 g/mol
LogP2.08
Rot. Bonds6

About tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate (PubChem CID 107253288) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
PubChem CID107253288
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCC1CCOCC1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-9-5-4-8-16-12-13-6-10-19-11-7-13/h4-5,13,16H,6-12H2,1-3H3,(H,17,18)/b5-4+
InChIKeyVSGOYJQNCZUTBV-SNAWJCMRSA-N
XLogP2.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(oxolan-3-ylmethylamino)ethyl]carbamate
CID 115607413
tert-butyl N-[(E)-4-(cyclobutylamino)but-2-enyl]carbamate
CID 107253047
tert-butyl N-[2-cyclopropyl-2-(oxan-4-ylmethylamino)ethyl]carbamate
CID 103745471
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[2-(oxan-4-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103695505
tert-butyl N-[2-(oxan-4-ylamino)ethyl]carbamate
CID 58117128
tert-butyl N-[2-(oxan-4-yl)-2-oxoethyl]carbamate
CID 75406583
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
CID 131235306
tert-butyl N-[2-(oxan-4-ylmethylamino)cyclopropyl]carbamate
CID 107238309
tert-butyl N-(oxan-4-ylmethylsulfamoyl)carbamate
CID 155097474
tert-butyl N-[3-[methyl(oxan-4-ylmethyl)amino]-3-oxopropyl]carbamate
CID 63706668

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate (CID 107253288) is tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCC1CCOCC1.
What is the InChIKey of tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate?
The InChIKey is VSGOYJQNCZUTBV-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-9-5-4-8-16-12-13-6-10-19-11-7-13/h4-5,13,16H,6-12H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate has a molecular weight of 284.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate is sourced from PubChem (CID 107253288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).