tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate

C13H24BrNO3 — CID 23243726

IUPACtert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate
SMILESC=C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](Br)CCC
InChIInChI=1S/C13H24BrNO3/c1-6-8-9(14)11(10(16)7-2)15-12(17)18-13(3,4)5/h7,9-11,16H,2,6,8H2,1,3-5H3,(H,15,17)/t9-,10-,11-/m0/s1
InChIKeyKYLLVWXYDVMKAX-DCAQKATOSA-N
MW322.24 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate

tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate (PubChem CID 23243726) has the molecular formula C13H24BrNO3 and a molecular weight of 322.24 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate
PubChem CID23243726
Molecular FormulaC13H24BrNO3
Molecular Weight322.24 g/mol
Exact Mass321.09
IUPAC Nametert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate
SMILESC=C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](Br)CCC
InChIInChI=1S/C13H24BrNO3/c1-6-8-9(14)11(10(16)7-2)15-12(17)18-13(3,4)5/h7,9-11,16H,2,6,8H2,1,3-5H3,(H,15,17)/t9-,10-,11-/m0/s1
InChIKeyKYLLVWXYDVMKAX-DCAQKATOSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
CID 11322160
tert-butyl N-[(3S,5R)-5-hydroxyoct-1-en-3-yl]carbamate
CID 44605568
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
tert-butyl N-(4-hydroxy-2,2-dimethylhex-5-en-3-yl)carbamate
CID 85138928
ethyl (E,4R,5S)-5-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134934411
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate
CID 10515230
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate (CID 23243726) is tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate is C=C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](Br)CCC.
What is the InChIKey of tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate?
The InChIKey is KYLLVWXYDVMKAX-DCAQKATOSA-N. The full InChI is InChI=1S/C13H24BrNO3/c1-6-8-9(14)11(10(16)7-2)15-12(17)18-13(3,4)5/h7,9-11,16H,2,6,8H2,1,3-5H3,(H,15,17)/t9-,10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate?
tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate has a molecular weight of 322.24 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R,5S)-5-bromo-3-hydroxyoct-1-en-4-yl]carbamate is sourced from PubChem (CID 23243726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).