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

C17H25NO4 — CID 97131766

IUPAC4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOCC[C@@]1(CO)CCCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H25NO4/c1-22-10-8-17(13-19)7-2-9-18(12-17)11-14-3-5-15(6-4-14)16(20)21/h3-6,19H,2,7-13H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyREEOFFZZQKRKRJ-KRWDZBQOSA-N
MW307.39 g/mol
LogP2.00
Rot. Bonds7

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

4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 97131766) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID97131766
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOCC[C@@]1(CO)CCCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H25NO4/c1-22-10-8-17(13-19)7-2-9-18(12-17)11-14-3-5-15(6-4-14)16(20)21/h3-6,19H,2,7-13H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyREEOFFZZQKRKRJ-KRWDZBQOSA-N
XLogP2.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 97131526
[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
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
[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
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386
[(3R)-3-(2-methoxyethyl)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol
CID 97134898
[(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-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72863231

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid (CID 97131766) is 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid is COCC[C@@]1(CO)CCCN(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is REEOFFZZQKRKRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO4/c1-22-10-8-17(13-19)7-2-9-18(12-17)11-14-3-5-15(6-4-14)16(20)21/h3-6,19H,2,7-13H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid?
4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 97131766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).