tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane

C12H25NO3 — CID 91532071

IUPACtert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane
SMILESCC.CO/C=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3.C2H6/c1-10(2,3)14-9(12)11-7-5-6-8-13-4;1-2/h6,8H,5,7H2,1-4H3,(H,11,12);1-2H3/b8-6+;
InChIKeyFRQJHPHEGUTFNB-WVLIHFOGSA-N
MW231.34 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane

tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane (PubChem CID 91532071) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane
PubChem CID91532071
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane
SMILESCC.CO/C=C/CCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3.C2H6/c1-10(2,3)14-9(12)11-7-5-6-8-13-4;1-2/h6,8H,5,7H2,1-4H3,(H,11,12);1-2H3/b8-6+;
InChIKeyFRQJHPHEGUTFNB-WVLIHFOGSA-N
XLogP3.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate
CID 11160831
tert-butyl N-[(E)-4-trimethylsilylbut-3-enyl]carbamate
CID 10538218
(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid
CID 10444454
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate
CID 170490124
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane (CID 91532071) is tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane is CC.CO/C=C/CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane?
The InChIKey is FRQJHPHEGUTFNB-WVLIHFOGSA-N. The full InChI is InChI=1S/C10H19NO3.C2H6/c1-10(2,3)14-9(12)11-7-5-6-8-13-4;1-2/h6,8H,5,7H2,1-4H3,(H,11,12);1-2H3/b8-6+;.
What are the key properties of tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane?
tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane has a molecular weight of 231.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane is sourced from PubChem (CID 91532071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).