3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid

C16H23NO4 — CID 65062672

IUPAC3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
SMILESCOc1ccc(CN2CCCCC2CCC(=O)O)cc1O
InChIInChI=1S/C16H23NO4/c1-21-15-7-5-12(10-14(15)18)11-17-9-3-2-4-13(17)6-8-16(19)20/h5,7,10,13,18H,2-4,6,8-9,11H2,1H3,(H,19,20)
InChIKeyOKVBNPSSMLEELK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.62
Rot. Bonds6

About 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid

3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid (PubChem CID 65062672) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
PubChem CID65062672
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
SMILESCOc1ccc(CN2CCCCC2CCC(=O)O)cc1O
InChIInChI=1S/C16H23NO4/c1-21-15-7-5-12(10-14(15)18)11-17-9-3-2-4-13(17)6-8-16(19)20/h5,7,10,13,18H,2-4,6,8-9,11H2,1H3,(H,19,20)
InChIKeyOKVBNPSSMLEELK-UHFFFAOYSA-N
XLogP2.62
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067754
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
2-methoxy-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 106793710
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 104792731
3-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62217691
2-methoxy-5-[[(2R)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl]benzoic acid
CID 99927710
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 83046047
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688643

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid (CID 65062672) is 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid is COc1ccc(CN2CCCCC2CCC(=O)O)cc1O.
What is the InChIKey of 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid?
The InChIKey is OKVBNPSSMLEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-21-15-7-5-12(10-14(15)18)11-17-9-3-2-4-13(17)6-8-16(19)20/h5,7,10,13,18H,2-4,6,8-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid?
3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 65062672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).