1-phenylbut-3-enyl carbamate

C11H13NO2 — CID 126509930

IUPAC1-phenylbut-3-enyl carbamate
SMILESC=CCC(OC(N)=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H2,12,13)
InChIKeyWAAPGFDYBPSVNP-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.40
Rot. Bonds4

About 1-phenylbut-3-enyl carbamate

1-phenylbut-3-enyl carbamate (PubChem CID 126509930) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-phenylbut-3-enyl carbamate.

Molecular Properties

Compound Name1-phenylbut-3-enyl carbamate
PubChem CID126509930
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-phenylbut-3-enyl carbamate
SMILESC=CCC(OC(N)=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H2,12,13)
InChIKeyWAAPGFDYBPSVNP-UHFFFAOYSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
(2-amino-1-phenylethyl) carbamate
CID 57066991
(2-bromo-1-phenylethyl) carbamate
CID 175141510
1,3-diphenylpropyl carbamate
CID 154100927
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
methyl 2-(1-phenylbut-3-enoxy)acetate
CID 11775632
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
trimethyl-[(S)-phenyl-[(1S)-1-phenylbut-3-enoxy]methyl]silane
CID 15532498
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
hepta-1,6-dien-4-ylbenzene;phthalic acid
CID 66933649

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-enyl carbamate?
The IUPAC name of 1-phenylbut-3-enyl carbamate (CID 126509930) is 1-phenylbut-3-enyl carbamate.
What is the SMILES notation for 1-phenylbut-3-enyl carbamate?
The canonical SMILES for 1-phenylbut-3-enyl carbamate is C=CCC(OC(N)=O)c1ccccc1.
What is the InChIKey of 1-phenylbut-3-enyl carbamate?
The InChIKey is WAAPGFDYBPSVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H2,12,13).
What are the key properties of 1-phenylbut-3-enyl carbamate?
1-phenylbut-3-enyl carbamate has a molecular weight of 191.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-enyl carbamate is sourced from PubChem (CID 126509930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).