tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate

C11H21NO3 — CID 45092260

IUPACtert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate
SMILESC=CCC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h5,9,13H,1,6-8H2,2-4H3,(H,12,14)/t9-/m0/s1
InChIKeyAVJJIUDUTJDPQD-VIFPVBQESA-N
MW215.29 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate (PubChem CID 45092260) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate
PubChem CID45092260
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate
SMILESC=CCC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h5,9,13H,1,6-8H2,2-4H3,(H,12,14)/t9-/m0/s1
InChIKeyAVJJIUDUTJDPQD-VIFPVBQESA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.84
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-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate (CID 45092260) is tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate is C=CCC[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate?
The InChIKey is AVJJIUDUTJDPQD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h5,9,13H,1,6-8H2,2-4H3,(H,12,14)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate has a molecular weight of 215.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxyhex-5-en-2-yl]carbamate is sourced from PubChem (CID 45092260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).