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

C12H20Br2FNO3 — CID 130185110

IUPACtert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)C(Br)Br
InChIInChI=1S/C12H20Br2FNO3/c1-11(2,3)19-10(18)16-7(6-12(4,5)15)8(17)9(13)14/h7,9H,6H2,1-5H3,(H,16,18)/t7-/m0/s1
InChIKeyCFKXKASZWUCOIX-ZETCQYMHSA-N
MW405.10 g/mol
LogP3.70
Rot. Bonds5

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

tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 130185110) has the molecular formula C12H20Br2FNO3 and a molecular weight of 405.10 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
PubChem CID130185110
Molecular FormulaC12H20Br2FNO3
Molecular Weight405.10 g/mol
Exact Mass402.98
IUPAC Nametert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)C(Br)Br
InChIInChI=1S/C12H20Br2FNO3/c1-11(2,3)19-10(18)16-7(6-12(4,5)15)8(17)9(13)14/h7,9H,6H2,1-5H3,(H,16,18)/t7-/m0/s1
InChIKeyCFKXKASZWUCOIX-ZETCQYMHSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.10
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
CID 162513184
CID 162513184
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate
CID 21258897
dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 20792103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate (CID 130185110) is tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate is CC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)C(Br)Br.
What is the InChIKey of tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is CFKXKASZWUCOIX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H20Br2FNO3/c1-11(2,3)19-10(18)16-7(6-12(4,5)15)8(17)9(13)14/h7,9H,6H2,1-5H3,(H,16,18)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 405.10 g/mol, XLogP of 3.70, 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)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 130185110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).