(1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C16H27NO2 — CID 90677104

IUPAC(1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@H](O)CN1CCCCC1)C(=O)C2
InChIInChI=1S/C16H27NO2/c1-15(2)12-6-7-16(15,13(18)10-12)14(19)11-17-8-4-3-5-9-17/h12,14,19H,3-11H2,1-2H3/t12-,14-,16+/m1/s1
InChIKeyHBXPJSRVQDQRSN-XPKDYRNWSA-N
MW265.40 g/mol
LogP2.23
Rot. Bonds3

About (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90677104) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90677104
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@H](O)CN1CCCCC1)C(=O)C2
InChIInChI=1S/C16H27NO2/c1-15(2)12-6-7-16(15,13(18)10-12)14(19)11-17-8-4-3-5-9-17/h12,14,19H,3-11H2,1-2H3/t12-,14-,16+/m1/s1
InChIKeyHBXPJSRVQDQRSN-XPKDYRNWSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90677104) is (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1([C@H](O)CN1CCCCC1)C(=O)C2.
What is the InChIKey of (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is HBXPJSRVQDQRSN-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H27NO2/c1-15(2)12-6-7-16(15,13(18)10-12)14(19)11-17-8-4-3-5-9-17/h12,14,19H,3-11H2,1-2H3/t12-,14-,16+/m1/s1.
What are the key properties of (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 265.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90677104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).