3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol

C12H23NO — CID 65320344

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol
SMILESCC(O)C(C)N1CCCC2CCCC21
InChIInChI=1S/C12H23NO/c1-9(10(2)14)13-8-4-6-11-5-3-7-12(11)13/h9-12,14H,3-8H2,1-2H3
InChIKeyPAVLPINFGOUYEE-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.02
Rot. Bonds2

About 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol (PubChem CID 65320344) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol
PubChem CID65320344
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol
SMILESCC(O)C(C)N1CCCC2CCCC21
InChIInChI=1S/C12H23NO/c1-9(10(2)14)13-8-4-6-11-5-3-7-12(11)13/h9-12,14H,3-8H2,1-2H3
InChIKeyPAVLPINFGOUYEE-UHFFFAOYSA-N
XLogP2.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol (CID 65320344) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol is CC(O)C(C)N1CCCC2CCCC21.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol?
The InChIKey is PAVLPINFGOUYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-9(10(2)14)13-8-4-6-11-5-3-7-12(11)13/h9-12,14H,3-8H2,1-2H3.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol has a molecular weight of 197.32 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butan-2-ol is sourced from PubChem (CID 65320344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).