tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate

C13H14FNO2 — CID 162422240

IUPACtert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
SMILESC#Cc1c(F)cccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H14FNO2/c1-5-9-10(14)7-6-8-11(9)15-12(16)17-13(2,3)4/h1,6-8H,2-4H3,(H,15,16)
InChIKeyWOIGPWQOZJKGEJ-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate

tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate (PubChem CID 162422240) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
PubChem CID162422240
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Nametert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
SMILESC#Cc1c(F)cccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H14FNO2/c1-5-9-10(14)7-6-8-11(9)15-12(16)17-13(2,3)4/h1,6-8H,2-4H3,(H,15,16)
InChIKeyWOIGPWQOZJKGEJ-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate
CID 87649694
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
tert-butyl N-(2-chlorosulfonyl-3-fluorophenyl)carbamate
CID 130882959
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
CID 134225119
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate (CID 162422240) is tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate is C#Cc1c(F)cccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate?
The InChIKey is WOIGPWQOZJKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-5-9-10(14)7-6-8-11(9)15-12(16)17-13(2,3)4/h1,6-8H,2-4H3,(H,15,16).
What are the key properties of tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate?
tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate has a molecular weight of 235.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate is sourced from PubChem (CID 162422240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).