3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid

C13H17NO4 — CID 141028358

IUPAC3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(O)cc2)C(CO)C1
InChIInChI=1S/C13H17NO4/c15-8-10-7-14(13(17)18)6-5-12(10)9-1-3-11(16)4-2-9/h1-4,10,12,15-16H,5-8H2,(H,17,18)
InChIKeyYZKKFBNOCONSAU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.47
Rot. Bonds2

About 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid

3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid (PubChem CID 141028358) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid
PubChem CID141028358
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(O)cc2)C(CO)C1
InChIInChI=1S/C13H17NO4/c15-8-10-7-14(13(17)18)6-5-12(10)9-1-3-11(16)4-2-9/h1-4,10,12,15-16H,5-8H2,(H,17,18)
InChIKeyYZKKFBNOCONSAU-UHFFFAOYSA-N
XLogP1.47
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-phenylpiperidine-1-carboxylic acid
CID 77267907
(3R,4R)-N-(4-fluorophenyl)-3-(hydroxymethyl)-N-methyl-4-phenylpiperidine-1-carboxamide
CID 126806042
(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 170170800
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 11011830
(3S,4S)-4-amino-3-phenylpiperidine-1-carboxylic acid
CID 134278909
(3R,4R)-4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid
CID 87627459
4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)piperidine-1-carboxylate
CID 154056222
1-cyclohexyl-4-[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 136584044
3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 123627733
3-(hydroxymethyl)-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylic acid
CID 170313821
2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
CID 59178499

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid (CID 141028358) is 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(O)cc2)C(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid?
The InChIKey is YZKKFBNOCONSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-8-10-7-14(13(17)18)6-5-12(10)9-1-3-11(16)4-2-9/h1-4,10,12,15-16H,5-8H2,(H,17,18).
What are the key properties of 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid?
3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 141028358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).