tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate

C16H18FNO3 — CID 86630250

IUPACtert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate
SMILESC#CCCC(=O)N(C(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C16H18FNO3/c1-5-6-11-14(19)18(15(20)21-16(2,3)4)13-10-8-7-9-12(13)17/h1,7-10H,6,11H2,2-4H3
InChIKeyWJPJGIQFNAVXKA-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate

tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate (PubChem CID 86630250) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate
PubChem CID86630250
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Nametert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate
SMILESC#CCCC(=O)N(C(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C16H18FNO3/c1-5-6-11-14(19)18(15(20)21-16(2,3)4)13-10-8-7-9-12(13)17/h1,7-10H,6,11H2,2-4H3
InChIKeyWJPJGIQFNAVXKA-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1-aminocyclopropyl)methyl]-N-(2-fluorophenyl)carbamate
CID 84811889
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
CID 165471220
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
ethane;N-methyl-N-phenylpent-4-ynamide
CID 90714881
tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate
CID 175318373
tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
CID 116861240
tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate
CID 138964998
2-(tert-butylamino)-N-ethyl-N-(2-fluorophenyl)acetamide
CID 112727460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate?
The IUPAC name of tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate (CID 86630250) is tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate.
What is the SMILES notation for tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate?
The canonical SMILES for tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate is C#CCCC(=O)N(C(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate?
The InChIKey is WJPJGIQFNAVXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-5-6-11-14(19)18(15(20)21-16(2,3)4)13-10-8-7-9-12(13)17/h1,7-10H,6,11H2,2-4H3.
What are the key properties of tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate?
tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate has a molecular weight of 291.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate is sourced from PubChem (CID 86630250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).