3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol

C20H29NO — CID 10086127

IUPAC3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol
SMILESC[C@H]1CN(CCC2C=CCC2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C20H29NO/c1-16-15-21(12-10-17-6-3-4-7-17)13-11-20(16,2)18-8-5-9-19(22)14-18/h3,5-6,8-9,14,16-17,22H,4,7,10-13,15H2,1-2H3/t16-,17?,20+/m0/s1
InChIKeyYWZUUFDAUPXJHU-YKBQRGLWSA-N
MW299.46 g/mol
LogP4.35
Rot. Bonds4

About 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol

3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 10086127) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID10086127
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol
SMILESC[C@H]1CN(CCC2C=CCC2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C20H29NO/c1-16-15-21(12-10-17-6-3-4-7-17)13-11-20(16,2)18-8-5-9-19(22)14-18/h3,5-6,8-9,14,16-17,22H,4,7,10-13,15H2,1-2H3/t16-,17?,20+/m0/s1
InChIKeyYWZUUFDAUPXJHU-YKBQRGLWSA-N
XLogP4.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Desmetramadol
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Meptazinol Hydrochloride
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3-(2-((Dimethylamino)methyl)-1-hydroxycyclohexyl)phenol
CID 130829
Profadol
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(-)-3-Ppp
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CID 114875

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol (CID 10086127) is 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol is C[C@H]1CN(CCC2C=CCC2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is YWZUUFDAUPXJHU-YKBQRGLWSA-N. The full InChI is InChI=1S/C20H29NO/c1-16-15-21(12-10-17-6-3-4-7-17)13-11-20(16,2)18-8-5-9-19(22)14-18/h3,5-6,8-9,14,16-17,22H,4,7,10-13,15H2,1-2H3/t16-,17?,20+/m0/s1.
What are the key properties of 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol?
3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 299.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-(2-cyclopent-2-en-1-ylethyl)-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 10086127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).