3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol

C18H27NO2 — CID 10108244

IUPAC3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol
SMILESC[C@H]1CN(CC2CCCO2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C18H27NO2/c1-14-12-19(13-17-7-4-10-21-17)9-8-18(14,2)15-5-3-6-16(20)11-15/h3,5-6,11,14,17,20H,4,7-10,12-13H2,1-2H3/t14-,17?,18+/m0/s1
InChIKeyYTCFSEQUWGPVLS-HXFVUSARSA-N
MW289.42 g/mol
LogP3.17
Rot. Bonds3

About 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol

3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol (PubChem CID 10108244) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol
PubChem CID10108244
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol
SMILESC[C@H]1CN(CC2CCCO2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C18H27NO2/c1-14-12-19(13-17-7-4-10-21-17)9-8-18(14,2)15-5-3-6-16(20)11-15/h3,5-6,11,14,17,20H,4,7-10,12-13H2,1-2H3/t14-,17?,18+/m0/s1
InChIKeyYTCFSEQUWGPVLS-HXFVUSARSA-N
XLogP3.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol (CID 10108244) is 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol is C[C@H]1CN(CC2CCCO2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol?
The InChIKey is YTCFSEQUWGPVLS-HXFVUSARSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-12-19(13-17-7-4-10-21-17)9-8-18(14,2)15-5-3-6-16(20)11-15/h3,5-6,11,14,17,20H,4,7-10,12-13H2,1-2H3/t14-,17?,18+/m0/s1.
What are the key properties of 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol?
3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol has a molecular weight of 289.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]phenol is sourced from PubChem (CID 10108244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).