tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid

C11H21NO3 — CID 45092233

IUPACtert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid
SMILESC=CC[C@@H](O)[C@@H](C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3/c1-6-7-9(13)8(2)12(10(14)15)11(3,4)5/h6,8-9,13H,1,7H2,2-5H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyURGNCACTZYQXIN-RKDXNWHRSA-N
MW215.29 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid

tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid (PubChem CID 45092233) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid
PubChem CID45092233
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid
SMILESC=CC[C@@H](O)[C@@H](C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3/c1-6-7-9(13)8(2)12(10(14)15)11(3,4)5/h6,8-9,13H,1,7H2,2-5H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyURGNCACTZYQXIN-RKDXNWHRSA-N
XLogP2.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-3-hydroxy-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 24854144
tert-butyl N-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid
CID 121226733
Tert-butyl N-(2-hydroxypent-4-EN-1-YL)-N-(prop-2-EN-1-YL)carbamate
CID 52937225
N-ethyl-N-[(2S)-3-hydroxyhex-5-en-2-yl]acetamide
CID 59963017
tert-butyl-[(2R)-1-hydroxybut-3-en-2-yl]carbamic acid
CID 71627446
tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid
CID 71627468
Tert-butyl-(1-hydroxy-4-methylpent-4-en-2-yl)carbamic acid
CID 88078371
tert-butyl-[(2R)-1-hydroxypent-4-en-2-yl]carbamic acid
CID 89414329
Tert-butyl(1-hydroxypent-4-en-2-yl)carbamic acid
CID 89414330
tert-butyl-[(2S)-3-hydroxy-5-methylhex-5-en-2-yl]carbamic acid
CID 89536829
Tert-butyl(1-hydroxybut-3-en-2-yl)carbamic acid
CID 121293434

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid (CID 45092233) is tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid is C=CC[C@@H](O)[C@@H](C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid?
The InChIKey is URGNCACTZYQXIN-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H21NO3/c1-6-7-9(13)8(2)12(10(14)15)11(3,4)5/h6,8-9,13H,1,7H2,2-5H3,(H,14,15)/t8-,9-/m1/s1.
What are the key properties of tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid?
tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid has a molecular weight of 215.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-3-hydroxyhex-5-en-2-yl]carbamic acid is sourced from PubChem (CID 45092233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).