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

C14H27NO3 — CID 58297732

IUPACtert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate
SMILESCC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C14H27NO3/c1-7-8-10(2)12(11(3)9-16)15-13(17)18-14(4,5)6/h8,11-12,16H,7,9H2,1-6H3,(H,15,17)/b10-8+/t11-,12+/m0/s1
InChIKeyXEEVLXUJRVBYNL-ALQBXHKQSA-N
MW257.37 g/mol
LogP2.86
Rot. Bonds5

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

tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate (PubChem CID 58297732) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate
PubChem CID58297732
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate
SMILESCC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C14H27NO3/c1-7-8-10(2)12(11(3)9-16)15-13(17)18-14(4,5)6/h8,11-12,16H,7,9H2,1-6H3,(H,15,17)/b10-8+/t11-,12+/m0/s1
InChIKeyXEEVLXUJRVBYNL-ALQBXHKQSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate (CID 58297732) is tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate is CC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CO.
What is the InChIKey of tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate?
The InChIKey is XEEVLXUJRVBYNL-ALQBXHKQSA-N. The full InChI is InChI=1S/C14H27NO3/c1-7-8-10(2)12(11(3)9-16)15-13(17)18-14(4,5)6/h8,11-12,16H,7,9H2,1-6H3,(H,15,17)/b10-8+/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate?
tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate has a molecular weight of 257.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R,3S)-1-hydroxy-2,4-dimethylhept-4-en-3-yl]carbamate is sourced from PubChem (CID 58297732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).