tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate

C15H18FNO2 — CID 176508120

IUPACtert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
SMILESC#Cc1cc(CN(C)C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C15H18FNO2/c1-6-12-9-11(7-8-13(12)16)10-17(5)14(18)19-15(2,3)4/h1,7-9H,10H2,2-5H3
InChIKeyOROIYZGNWJIKNO-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate

tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate (PubChem CID 176508120) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
PubChem CID176508120
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Nametert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
SMILESC#Cc1cc(CN(C)C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C15H18FNO2/c1-6-12-9-11(7-8-13(12)16)10-17(5)14(18)19-15(2,3)4/h1,7-9H,10H2,2-5H3
InChIKeyOROIYZGNWJIKNO-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate 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-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 55850433
tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
ethyl N-[(3,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60729593
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate
CID 131728336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate (CID 176508120) is tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate is C#Cc1cc(CN(C)C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate?
The InChIKey is OROIYZGNWJIKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-6-12-9-11(7-8-13(12)16)10-17(5)14(18)19-15(2,3)4/h1,7-9H,10H2,2-5H3.
What are the key properties of tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate has a molecular weight of 263.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 176508120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).