(1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol

C13H23NO — CID 58533213

IUPAC(1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol
SMILESCN(C)[C@@H]([C@@H](O)C1=CCC=C1)C(C)(C)C
InChIInChI=1S/C13H23NO/c1-13(2,3)12(14(4)5)11(15)10-8-6-7-9-10/h6,8-9,11-12,15H,7H2,1-5H3/t11-,12-/m0/s1
InChIKeyJTDUBAAQJBGLMG-RYUDHWBXSA-N
MW209.33 g/mol
LogP2.21
Rot. Bonds3

About (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol

(1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol (PubChem CID 58533213) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol
PubChem CID58533213
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol
SMILESCN(C)[C@@H]([C@@H](O)C1=CCC=C1)C(C)(C)C
InChIInChI=1S/C13H23NO/c1-13(2,3)12(14(4)5)11(15)10-8-6-7-9-10/h6,8-9,11-12,15H,7H2,1-5H3/t11-,12-/m0/s1
InChIKeyJTDUBAAQJBGLMG-RYUDHWBXSA-N
XLogP2.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol?
The IUPAC name of (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol (CID 58533213) is (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol.
What is the SMILES notation for (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol?
The canonical SMILES for (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol is CN(C)[C@@H]([C@@H](O)C1=CCC=C1)C(C)(C)C.
What is the InChIKey of (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol?
The InChIKey is JTDUBAAQJBGLMG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23NO/c1-13(2,3)12(14(4)5)11(15)10-8-6-7-9-10/h6,8-9,11-12,15H,7H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol?
(1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol has a molecular weight of 209.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 58533213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).