(1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate

C13H17NO3 — CID 102469609

IUPAC(1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate
SMILESC=CC(OC(=O)N(C)C)C(O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-4-11(17-13(16)14(2)3)12(15)10-8-6-5-7-9-10/h4-9,11-12,15H,1H2,2-3H3
InChIKeyHGVYTWSAWWIOJZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.97
Rot. Bonds4

About (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate

(1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate (PubChem CID 102469609) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate
PubChem CID102469609
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate
SMILESC=CC(OC(=O)N(C)C)C(O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-4-11(17-13(16)14(2)3)12(15)10-8-6-5-7-9-10/h4-9,11-12,15H,1H2,2-3H3
InChIKeyHGVYTWSAWWIOJZ-UHFFFAOYSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3-dihydroxy-N,N-dimethyl-3-phenylpropanamide
CID 102048863
(2-oxo-1-phenyl-2-pyrrol-1-ylethyl) N,N-dimethylcarbamate
CID 141292238
(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide
CID 134855963
N,N-dimethyl-2,2-diphenylacetamide;prop-2-enoic acid
CID 70599028
2-[hydroxy(phenyl)methyl]-N,N,3-trimethylbut-3-enamide
CID 12682146
N,N,2-trimethyl-3-phenylpent-4-enamide
CID 132648038
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylprop-2-enamide
CID 11413337
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
2-ethenyl-1,3-diphenylpropane-1,3-diol
CID 11821143
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302
(2R)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867301
(2S,3R)-3-hydroxy-N-methoxy-N-methyl-2,3-diphenylpropanamide
CID 166438600

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate?
The IUPAC name of (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate (CID 102469609) is (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate?
The canonical SMILES for (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate is C=CC(OC(=O)N(C)C)C(O)c1ccccc1.
What is the InChIKey of (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate?
The InChIKey is HGVYTWSAWWIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-11(17-13(16)14(2)3)12(15)10-8-6-5-7-9-10/h4-9,11-12,15H,1H2,2-3H3.
What are the key properties of (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate?
(1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate has a molecular weight of 235.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 102469609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).