tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate

C11H19NO3 — CID 165453947

IUPACtert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=C[C@@H](O)C1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h4,6,8-9,13H,5,7H2,1-3H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyXZZDHSKHOPBCIT-DTWKUNHWSA-N
MW213.28 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate (PubChem CID 165453947) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate
PubChem CID165453947
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=C[C@@H](O)C1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h4,6,8-9,13H,5,7H2,1-3H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyXZZDHSKHOPBCIT-DTWKUNHWSA-N
XLogP1.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.59
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

rac-tert-butyl N-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]carbamate
CID 21582704
tert-butyl N-[(1R,5R)-5-hydroxycyclohex-3-en-1-yl]carbamate
CID 165880309
tert-butyl N-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]carbamate
CID 11413221
2-Methyl-2-propanyl [(4Z)-6-hydroxy-4-hexen-1-yl]carbamate
CID 5364943
Tert-butyl ((1S,4R)-4-hydroxycyclopent-2-EN-1-YL)carbamate
CID 10856477
tert-butyl N-[(1S,5S,6R)-6-acetamido-5-hydroxycyclohex-3-en-1-yl]carbamate
CID 16059006
tert-butyl (2S,3S,E)-3-hydroxyoctadec-4-en-2-ylcarbamate
CID 71733488
tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate
CID 11276864
tert-butyl N-[(2R,4R)-4-hydroxyhept-6-en-2-yl]carbamate
CID 25231923
tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate
CID 102412243
tert-butyl N-[(1S,2R)-2-hydroxycyclohex-3-en-1-yl]carbamate
CID 131070621
tert-butyl N-[(E,3S)-6-hydroxyhex-4-en-3-yl]carbamate
CID 131232531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate (CID 165453947) is tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC=C[C@@H](O)C1.
What is the InChIKey of tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate?
The InChIKey is XZZDHSKHOPBCIT-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h4,6,8-9,13H,5,7H2,1-3H3,(H,12,14)/t8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate has a molecular weight of 213.28 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S)-5-hydroxycyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 165453947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).