(1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide

C9H15NO2 — CID 130754174

IUPAC(1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide
SMILESNC(=O)[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)C2
InChIInChI=1S/C9H15NO2/c10-9(12)7-3-5-1-2-6(7)8(11)4-5/h5-8,11H,1-4H2,(H2,10,12)/t5-,6+,7+,8+/m1/s1
InChIKeyHBDIMRHTRVTKIV-KVPKETBZSA-N
MW169.22 g/mol
LogP0.27
Rot. Bonds1

About (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide

(1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide (PubChem CID 130754174) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide
PubChem CID130754174
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide
SMILESNC(=O)[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)C2
InChIInChI=1S/C9H15NO2/c10-9(12)7-3-5-1-2-6(7)8(11)4-5/h5-8,11H,1-4H2,(H2,10,12)/t5-,6+,7+,8+/m1/s1
InChIKeyHBDIMRHTRVTKIV-KVPKETBZSA-N
XLogP0.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide (CID 130754174) is (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide is NC(=O)[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)C2.
What is the InChIKey of (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is HBDIMRHTRVTKIV-KVPKETBZSA-N. The full InChI is InChI=1S/C9H15NO2/c10-9(12)7-3-5-1-2-6(7)8(11)4-5/h5-8,11H,1-4H2,(H2,10,12)/t5-,6+,7+,8+/m1/s1.
What are the key properties of (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide?
(1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 169.22 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 130754174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).