tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate

C16H18FNO3 — CID 87066473

IUPACtert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate
SMILESC#CCC(C(=O)NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c1-5-6-13(11-7-9-12(17)10-8-11)14(19)18-15(20)21-16(2,3)4/h1,7-10,13H,6H2,2-4H3,(H,18,19,20)
InChIKeyJXLWVQHUSSCKHM-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate

tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate (PubChem CID 87066473) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate
PubChem CID87066473
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Nametert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate
SMILESC#CCC(C(=O)NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c1-5-6-13(11-7-9-12(17)10-8-11)14(19)18-15(20)21-16(2,3)4/h1,7-10,13H,6H2,2-4H3,(H,18,19,20)
InChIKeyJXLWVQHUSSCKHM-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 46703414
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 58900587
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]butyl]carbamate
CID 107250837
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate (CID 87066473) is tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate is C#CCC(C(=O)NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate?
The InChIKey is JXLWVQHUSSCKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-5-6-13(11-7-9-12(17)10-8-11)14(19)18-15(20)21-16(2,3)4/h1,7-10,13H,6H2,2-4H3,(H,18,19,20).
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate?
tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate has a molecular weight of 291.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate is sourced from PubChem (CID 87066473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).