tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate

C13H24FNO3 — CID 130196240

IUPACtert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate
SMILESCC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24FNO3/c1-9(16)10(8-13(5,6)14)15(7)11(17)18-12(2,3)4/h10H,8H2,1-7H3/t10-/m0/s1
InChIKeyPFYVGYRPUMBDGW-JTQLQIEISA-N
MW261.34 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate (PubChem CID 130196240) has the molecular formula C13H24FNO3 and a molecular weight of 261.34 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate
PubChem CID130196240
Molecular FormulaC13H24FNO3
Molecular Weight261.34 g/mol
Exact Mass261.17
IUPAC Nametert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate
SMILESCC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24FNO3/c1-9(16)10(8-13(5,6)14)15(7)11(17)18-12(2,3)4/h10H,8H2,1-7H3/t10-/m0/s1
InChIKeyPFYVGYRPUMBDGW-JTQLQIEISA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate (CID 130196240) is tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate is CC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate?
The InChIKey is PFYVGYRPUMBDGW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24FNO3/c1-9(16)10(8-13(5,6)14)15(7)11(17)18-12(2,3)4/h10H,8H2,1-7H3/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate has a molecular weight of 261.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 130196240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).