(1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C17H29NO2 — CID 90677105

IUPAC(1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1CCN(C[C@H](O)[C@]23CC[C@H](CC2=O)C3(C)C)CC1
InChIInChI=1S/C17H29NO2/c1-12-5-8-18(9-6-12)11-15(20)17-7-4-13(10-14(17)19)16(17,2)3/h12-13,15,20H,4-11H2,1-3H3/t13-,15+,17+/m1/s1
InChIKeyLXPMSMCVVQPZKO-KMFMINBZSA-N
MW279.42 g/mol
LogP2.47
Rot. Bonds3

About (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90677105) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90677105
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1CCN(C[C@H](O)[C@]23CC[C@H](CC2=O)C3(C)C)CC1
InChIInChI=1S/C17H29NO2/c1-12-5-8-18(9-6-12)11-15(20)17-7-4-13(10-14(17)19)16(17,2)3/h12-13,15,20H,4-11H2,1-3H3/t13-,15+,17+/m1/s1
InChIKeyLXPMSMCVVQPZKO-KMFMINBZSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90677105) is (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1CCN(C[C@H](O)[C@]23CC[C@H](CC2=O)C3(C)C)CC1.
What is the InChIKey of (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is LXPMSMCVVQPZKO-KMFMINBZSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12-5-8-18(9-6-12)11-15(20)17-7-4-13(10-14(17)19)16(17,2)3/h12-13,15,20H,4-11H2,1-3H3/t13-,15+,17+/m1/s1.
What are the key properties of (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 279.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(1R)-1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90677105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).