tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate

C12H22BrNO3 — CID 170910641

IUPACtert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate
SMILESCC(C)[C@@H](CC(=O)CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22BrNO3/c1-8(2)10(6-9(15)7-13)14-11(16)17-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,16)/t10-/m1/s1
InChIKeyGVDURGKREZQCEE-SNVBAGLBSA-N
MW308.22 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate

tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate (PubChem CID 170910641) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate
PubChem CID170910641
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC Nametert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate
SMILESCC(C)[C@@H](CC(=O)CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22BrNO3/c1-8(2)10(6-9(15)7-13)14-11(16)17-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,16)/t10-/m1/s1
InChIKeyGVDURGKREZQCEE-SNVBAGLBSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.89
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

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CID 11594439
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]diselanyl]butan-2-yl]carbamate
CID 139264879
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 24824434
tert-butyl N-[(1Z,3S)-1-amino-1-hydroxyimino-4-methylpentan-3-yl]carbamate
CID 138708705
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate (CID 170910641) is tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate is CC(C)[C@@H](CC(=O)CBr)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate?
The InChIKey is GVDURGKREZQCEE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22BrNO3/c1-8(2)10(6-9(15)7-13)14-11(16)17-12(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,16)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate?
tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate has a molecular weight of 308.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate is sourced from PubChem (CID 170910641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).