2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid

C18H27NO4 — CID 97131526

IUPAC2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
SMILESCOCC[C@@]1(CO)CCCN(Cc2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C18H27NO4/c1-23-10-8-18(14-20)7-2-9-19(13-18)12-16-5-3-15(4-6-16)11-17(21)22/h3-6,20H,2,7-14H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyORDYIGFARCJGKI-SFHVURJKSA-N
MW321.42 g/mol
LogP1.92
Rot. Bonds8

About 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid

2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid (PubChem CID 97131526) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
PubChem CID97131526
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
SMILESCOCC[C@@]1(CO)CCCN(Cc2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C18H27NO4/c1-23-10-8-18(14-20)7-2-9-19(13-18)12-16-5-3-15(4-6-16)11-17(21)22/h3-6,20H,2,7-14H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyORDYIGFARCJGKI-SFHVURJKSA-N
XLogP1.92
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 97131766
[1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72882518
[3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methanol
CID 72912581
[1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72888469
[(3R)-1-[(4-chlorophenyl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25305426
[(3R)-3-(2-methoxyethyl)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol
CID 97134898
[1-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72863231
[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97116898
[(3R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97124457
[3-(2-methoxyethyl)-1-[(5-methylpyrazin-2-yl)methyl]piperidin-3-yl]methanol
CID 72871796
[(3R)-3-(3-methoxypropyl)-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol
CID 97150707
[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72874241

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid (CID 97131526) is 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid is COCC[C@@]1(CO)CCCN(Cc2ccc(CC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is ORDYIGFARCJGKI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27NO4/c1-23-10-8-18(14-20)7-2-9-19(13-18)12-16-5-3-15(4-6-16)11-17(21)22/h3-6,20H,2,7-14H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid?
2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 321.42 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 97131526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).