(2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone

C19H23NO4 — CID 77097669

IUPAC(2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone
SMILESO=C([C@H](O)c1ccc2ccccc2c1)N1C[C@H](CO)C[C@H](CO)C1
InChIInChI=1S/C19H23NO4/c21-11-13-7-14(12-22)10-20(9-13)19(24)18(23)17-6-5-15-3-1-2-4-16(15)8-17/h1-6,8,13-14,18,21-23H,7,9-12H2/t13-,14+,18-/m1/s1
InChIKeyOPOXTQNCFQYODO-QWQRMKEZSA-N
MW329.40 g/mol
LogP1.32
Rot. Bonds4

About (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone

(2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone (PubChem CID 77097669) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone.

Molecular Properties

Compound Name(2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone
PubChem CID77097669
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone
SMILESO=C([C@H](O)c1ccc2ccccc2c1)N1C[C@H](CO)C[C@H](CO)C1
InChIInChI=1S/C19H23NO4/c21-11-13-7-14(12-22)10-20(9-13)19(24)18(23)17-6-5-15-3-1-2-4-16(15)8-17/h1-6,8,13-14,18,21-23H,7,9-12H2/t13-,14+,18-/m1/s1
InChIKeyOPOXTQNCFQYODO-QWQRMKEZSA-N
XLogP1.32
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-N-(1-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 111443508
(2R)-2-hydroxy-2-naphthalen-2-ylacetamide
CID 11356121
4-[(2R)-2-hydroxy-2-naphthalen-2-ylacetyl]-1-(4-methylphenyl)piperazin-2-one
CID 70783427
1-hydroxy-3-methyl-1-naphthalen-2-ylbutan-2-one
CID 23568525
2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 134709706
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 99634273
(1S)-1-naphthalen-2-ylbutane-1,4-diol
CID 163077127
1-[(3S)-3-aminopyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
CID 115302102
naphthalen-2-ylmethanediol
CID 22496827
3-cyclohexyl-1-naphthalen-2-ylpropan-1-ol
CID 115792765
(1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 77085743
cyclopropyl(naphthalen-2-yl)methanol
CID 62791150

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone?
The IUPAC name of (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone (CID 77097669) is (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone.
What is the SMILES notation for (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone?
The canonical SMILES for (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone is O=C([C@H](O)c1ccc2ccccc2c1)N1C[C@H](CO)C[C@H](CO)C1.
What is the InChIKey of (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone?
The InChIKey is OPOXTQNCFQYODO-QWQRMKEZSA-N. The full InChI is InChI=1S/C19H23NO4/c21-11-13-7-14(12-22)10-20(9-13)19(24)18(23)17-6-5-15-3-1-2-4-16(15)8-17/h1-6,8,13-14,18,21-23H,7,9-12H2/t13-,14+,18-/m1/s1.
What are the key properties of (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone?
(2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone has a molecular weight of 329.40 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-naphthalen-2-ylethanone is sourced from PubChem (CID 77097669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).