bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate

C19H18FNO2 — CID 87649694

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate
SMILESC#Cc1cccc(NC(=O)OC(C)(C)C)c1F.c1cc2cc-2c1
InChIInChI=1S/C13H14FNO2.C6H4/c1-5-9-7-6-8-10(11(9)14)15-12(16)17-13(2,3)4;1-2-5-4-6(5)3-1/h1,6-8H,2-4H3,(H,15,16);1-4H
InChIKeyXLZCBJLIYOSAAD-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.82
Rot. Bonds1

About bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate

bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate (PubChem CID 87649694) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate
PubChem CID87649694
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate
SMILESC#Cc1cccc(NC(=O)OC(C)(C)C)c1F.c1cc2cc-2c1
InChIInChI=1S/C13H14FNO2.C6H4/c1-5-9-7-6-8-10(11(9)14)15-12(16)17-13(2,3)4;1-2-5-4-6(5)3-1/h1,6-8H,2-4H3,(H,15,16);1-4H
InChIKeyXLZCBJLIYOSAAD-UHFFFAOYSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.82
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-(2-ethynyl-3-fluorophenyl)carbamate
CID 162422240
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
tert-butyl N-[3-(3-fluoro-4-hydroxyphenyl)phenyl]carbamate
CID 53219774
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-(3-fluoro-2-oxo-1H-pyridin-4-yl)carbamate
CID 118622100

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate (CID 87649694) is bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate is C#Cc1cccc(NC(=O)OC(C)(C)C)c1F.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate?
The InChIKey is XLZCBJLIYOSAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2.C6H4/c1-5-9-7-6-8-10(11(9)14)15-12(16)17-13(2,3)4;1-2-5-4-6(5)3-1/h1,6-8H,2-4H3,(H,15,16);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate has a molecular weight of 311.36 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate is sourced from PubChem (CID 87649694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).