tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate

C12H22FNO3 — CID 57157549

IUPACtert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CF
InChIInChI=1S/C12H22FNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeyRSUQLAQFAMYHLA-VIFPVBQESA-N
MW247.31 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate

tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 57157549) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
PubChem CID57157549
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CF
InChIInChI=1S/C12H22FNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeyRSUQLAQFAMYHLA-VIFPVBQESA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
CID 104275
Tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-YL]carbamate
CID 11034179
tert-butyl N-(4-methyl-1-oxopentan-2-yl)carbamate
CID 546109
tert-butyl N-[(2S)-4-methyl-1-oxo(113C)pentan-2-yl]carbamate
CID 44408060
tert-butyl N-(2-oxocyclohexyl)carbamate
CID 5075026
tert-Butyl (1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 2818159
tert-butyl N-(1-cyclopropyl-2-oxopropyl)carbamate
CID 70810981
tert-butyl N-[(2R)-3-oxopentan-2-yl]carbamate
CID 89133094
N~2~-(tert-Butoxycarbonyl)-L-leucinamide
CID 7201299
t-Butoxycarbonylvaline fluoride
CID 10751345
(s)-Tert-butyl 1-fluoro-4-methyl-1-oxopentan-2-ylcarbamate
CID 14824269
tert-butyl N-[(3R)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate
CID 14542189

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate (CID 57157549) is tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CF.
What is the InChIKey of tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is RSUQLAQFAMYHLA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22FNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 247.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 57157549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).