4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one

C17H25NO2 — CID 58583518

IUPAC4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
SMILESCC(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C17H25NO2/c1-13-12-18(9-7-14(2)19)10-8-17(13,3)15-5-4-6-16(20)11-15/h4-6,11,13,20H,7-10,12H2,1-3H3/t13-,17+/m0/s1
InChIKeyLVBLVWVWPCRSLZ-SUMWQHHRSA-N
MW275.39 g/mol
LogP2.97
Rot. Bonds4

About 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one

4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one (PubChem CID 58583518) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
PubChem CID58583518
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
SMILESCC(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C17H25NO2/c1-13-12-18(9-7-14(2)19)10-8-17(13,3)15-5-4-6-16(20)11-15/h4-6,11,13,20H,7-10,12H2,1-3H3/t13-,17+/m0/s1
InChIKeyLVBLVWVWPCRSLZ-SUMWQHHRSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one?
The IUPAC name of 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one (CID 58583518) is 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one.
What is the SMILES notation for 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one?
The canonical SMILES for 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one is CC(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one?
The InChIKey is LVBLVWVWPCRSLZ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-12-18(9-7-14(2)19)10-8-17(13,3)15-5-4-6-16(20)11-15/h4-6,11,13,20H,7-10,12H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one?
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one has a molecular weight of 275.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one is sourced from PubChem (CID 58583518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).