1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone

C13H17NO2 — CID 58977830

IUPAC1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone
SMILESCC(=O)[C@H]1CCNC[C@H]1c1cccc(O)c1
InChIInChI=1S/C13H17NO2/c1-9(15)12-5-6-14-8-13(12)10-3-2-4-11(16)7-10/h2-4,7,12-14,16H,5-6,8H2,1H3/t12-,13+/m1/s1
InChIKeyIMCKMNHJPMUUKU-OLZOCXBDSA-N
MW219.28 g/mol
LogP1.67
Rot. Bonds2

About 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone

1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone (PubChem CID 58977830) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone
PubChem CID58977830
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone
SMILESCC(=O)[C@H]1CCNC[C@H]1c1cccc(O)c1
InChIInChI=1S/C13H17NO2/c1-9(15)12-5-6-14-8-13(12)10-3-2-4-11(16)7-10/h2-4,7,12-14,16H,5-6,8H2,1H3/t12-,13+/m1/s1
InChIKeyIMCKMNHJPMUUKU-OLZOCXBDSA-N
XLogP1.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone (CID 58977830) is 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone is CC(=O)[C@H]1CCNC[C@H]1c1cccc(O)c1.
What is the InChIKey of 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone?
The InChIKey is IMCKMNHJPMUUKU-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(15)12-5-6-14-8-13(12)10-3-2-4-11(16)7-10/h2-4,7,12-14,16H,5-6,8H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone?
1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone has a molecular weight of 219.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 58977830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).