tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate

C16H22FNO3 — CID 170490347

IUPACtert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(CO)c1F
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-10-5-4-7-12-8-6-9-13(11-19)14(12)17/h4,6-9,19H,5,10-11H2,1-3H3,(H,18,20)
InChIKeyFVXGIZIZUDUPBN-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170490347) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
PubChem CID170490347
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(CO)c1F
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-10-5-4-7-12-8-6-9-13(11-19)14(12)17/h4,6-9,19H,5,10-11H2,1-3H3,(H,18,20)
InChIKeyFVXGIZIZUDUPBN-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate 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-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate (CID 170490347) is tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cccc(CO)c1F.
What is the InChIKey of tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is FVXGIZIZUDUPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-10-5-4-7-12-8-6-9-13(11-19)14(12)17/h4,6-9,19H,5,10-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 295.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170490347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).