tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate

C16H22FNO3 — CID 134945807

IUPACtert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate
SMILESCCCC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C16H22FNO3/c1-5-8-13(19)14(11-9-6-7-10-12(11)17)18-15(20)21-16(2,3)4/h6-7,9-10,14H,5,8H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyLDYQMESHNIEICX-AWEZNQCLSA-N
MW295.35 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate

tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate (PubChem CID 134945807) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate
PubChem CID134945807
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate
SMILESCCCC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C16H22FNO3/c1-5-8-13(19)14(11-9-6-7-10-12(11)17)18-15(20)21-16(2,3)4/h6-7,9-10,14H,5,8H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyLDYQMESHNIEICX-AWEZNQCLSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate (CID 134945807) is tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate is CCCC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate?
The InChIKey is LDYQMESHNIEICX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-5-8-13(19)14(11-9-6-7-10-12(11)17)18-15(20)21-16(2,3)4/h6-7,9-10,14H,5,8H2,1-4H3,(H,18,20)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate?
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate has a molecular weight of 295.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-oxopentyl]carbamate is sourced from PubChem (CID 134945807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).