(3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol

C13H23NO — CID 99832368

IUPAC(3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol
SMILESCC1=CCC[C@@H](C)[C@@H]1CN1CC[C@H](O)C1
InChIInChI=1S/C13H23NO/c1-10-4-3-5-11(2)13(10)9-14-7-6-12(15)8-14/h4,11-13,15H,3,5-9H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyFOLWJPWTGNESSN-FRRDWIJNSA-N
MW209.33 g/mol
LogP2.05
Rot. Bonds2

About (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol (PubChem CID 99832368) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol
PubChem CID99832368
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol
SMILESCC1=CCC[C@@H](C)[C@@H]1CN1CC[C@H](O)C1
InChIInChI=1S/C13H23NO/c1-10-4-3-5-11(2)13(10)9-14-7-6-12(15)8-14/h4,11-13,15H,3,5-9H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyFOLWJPWTGNESSN-FRRDWIJNSA-N
XLogP2.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol (CID 99832368) is (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol is CC1=CCC[C@@H](C)[C@@H]1CN1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol?
The InChIKey is FOLWJPWTGNESSN-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H23NO/c1-10-4-3-5-11(2)13(10)9-14-7-6-12(15)8-14/h4,11-13,15H,3,5-9H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol has a molecular weight of 209.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 99832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).