tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate

C12H21Br2NO2 — CID 15839261

IUPACtert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate
SMILESCCC(C)[C@@H](C=C(Br)Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21Br2NO2/c1-6-8(2)9(7-10(13)14)15-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,16)/t8?,9-/m1/s1
InChIKeySMMWMZBIUHKXHN-YGPZHTELSA-N
MW371.11 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate

tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate (PubChem CID 15839261) has the molecular formula C12H21Br2NO2 and a molecular weight of 371.11 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate
PubChem CID15839261
Molecular FormulaC12H21Br2NO2
Molecular Weight371.11 g/mol
Exact Mass368.99
IUPAC Nametert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate
SMILESCCC(C)[C@@H](C=C(Br)Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21Br2NO2/c1-6-8(2)9(7-10(13)14)15-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,16)/t8?,9-/m1/s1
InChIKeySMMWMZBIUHKXHN-YGPZHTELSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1E,2S,3S)-1-hydroxyimino-3-methylpentan-2-yl]carbamate
CID 10944268
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
CID 102602622
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
CID 11807256
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate (CID 15839261) is tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate is CCC(C)[C@@H](C=C(Br)Br)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate?
The InChIKey is SMMWMZBIUHKXHN-YGPZHTELSA-N. The full InChI is InChI=1S/C12H21Br2NO2/c1-6-8(2)9(7-10(13)14)15-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,16)/t8?,9-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate?
tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate has a molecular weight of 371.11 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate is sourced from PubChem (CID 15839261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).