tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate

C13H25NO3 — CID 130752711

IUPACtert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate
SMILESCC(C)=C[C@@H](C)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-9(2)7-10(3)11(8-15)14-12(16)17-13(4,5)6/h7,10-11,15H,8H2,1-6H3,(H,14,16)/t10-,11-/m1/s1
InChIKeyBRPJNJAGOQQUIJ-GHMZBOCLSA-N
MW243.35 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate (PubChem CID 130752711) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate
PubChem CID130752711
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate
SMILESCC(C)=C[C@@H](C)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-9(2)7-10(3)11(8-15)14-12(16)17-13(4,5)6/h7,10-11,15H,8H2,1-6H3,(H,14,16)/t10-,11-/m1/s1
InChIKeyBRPJNJAGOQQUIJ-GHMZBOCLSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-hydroxyhex-4-en-2-yl)carbamate
CID 75431956
(S,E)-tert-Butyl 8-hydroxy-2-methyloct-5-en-4-ylcarbamate
CID 53248331
(2-Methylcycloprop-2-en-1-yl)methyl (2-hydroxyethyl)carbamate
CID 89856860
tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate
CID 142559315
tert-butyl N-[(E,3S)-6-hydroxy-2-methylhex-4-en-3-yl]carbamate
CID 10059711
(2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
CID 11184449
tert-butyl N-[(3R,4R)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
CID 102037530
tert-butyl N-[(3S,4S)-5-hydroxy-4-methylpent-1-en-3-yl]carbamate
CID 135040585
tert-butyl N-[(Z)-6-hydroxy-2-methylhex-4-en-3-yl]carbamate
CID 5365054
tert-butyl N-[(E,2S,5R)-6-hydroxy-5-methylhex-3-en-2-yl]carbamate
CID 10443812
tert-butyl N-(6-hydroxy-2-methylhex-4-en-3-yl)carbamate
CID 14931009
tert-Butyl (2Z)-4-hydroxy-1-isopropyl-2-butenylcarbamate
CID 91693068

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate (CID 130752711) is tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate is CC(C)=C[C@@H](C)[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate?
The InChIKey is BRPJNJAGOQQUIJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(2)7-10(3)11(8-15)14-12(16)17-13(4,5)6/h7,10-11,15H,8H2,1-6H3,(H,14,16)/t10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-hydroxy-3,5-dimethylhex-4-en-2-yl]carbamate is sourced from PubChem (CID 130752711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).