tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate

C19H22FNO3S — CID 21350375

IUPACtert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3S/c1-19(2,3)24-18(23)21-15(13-6-8-14(20)9-7-13)10-11-16(22)17-5-4-12-25-17/h4-9,12,15H,10-11H2,1-3H3,(H,21,23)
InChIKeyPNWALYAYTMKKTA-UHFFFAOYSA-N
MW363.45 g/mol
LogP5.12
Rot. Bonds6

About tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate

tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate (PubChem CID 21350375) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate
PubChem CID21350375
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Nametert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3S/c1-19(2,3)24-18(23)21-15(13-6-8-14(20)9-7-13)10-11-16(22)17-5-4-12-25-17/h4-9,12,15H,10-11H2,1-3H3,(H,21,23)
InChIKeyPNWALYAYTMKKTA-UHFFFAOYSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate (CID 21350375) is tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate is CC(C)(C)OC(=O)NC(CCC(=O)c1cccs1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate?
The InChIKey is PNWALYAYTMKKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-19(2,3)24-18(23)21-15(13-6-8-14(20)9-7-13)10-11-16(22)17-5-4-12-25-17/h4-9,12,15H,10-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate?
tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate has a molecular weight of 363.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-fluorophenyl)-4-oxo-4-thiophen-2-ylbutyl]carbamate is sourced from PubChem (CID 21350375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).