tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate

C14H27NO3 — CID 90842401

IUPACtert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)CO
InChIInChI=1S/C14H27NO3/c1-10(2)12(8-11(3)9-16)15(7)13(17)18-14(4,5)6/h8,10,12,16H,9H2,1-7H3/t12-/m1/s1
InChIKeyWADGBTKRDWTBIK-GFCCVEGCSA-N
MW257.37 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate (PubChem CID 90842401) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
PubChem CID90842401
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)CO
InChIInChI=1S/C14H27NO3/c1-10(2)12(8-11(3)9-16)15(7)13(17)18-14(4,5)6/h8,10,12,16H,9H2,1-7H3/t12-/m1/s1
InChIKeyWADGBTKRDWTBIK-GFCCVEGCSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate
CID 86596606
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 90700581
tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
CID 84725208
tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
CID 23567010
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate
CID 163994359
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate (CID 90842401) is tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate is CC(=C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)CO.
What is the InChIKey of tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate?
The InChIKey is WADGBTKRDWTBIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H27NO3/c1-10(2)12(8-11(3)9-16)15(7)13(17)18-14(4,5)6/h8,10,12,16H,9H2,1-7H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate has a molecular weight of 257.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate is sourced from PubChem (CID 90842401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).