3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid

C9H17NO3 — CID 94161350

IUPAC3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC[C@H]1CO
InChIInChI=1S/C9H17NO3/c11-7-8-3-1-2-5-10(8)6-4-9(12)13/h8,11H,1-7H2,(H,12,13)/t8-/m0/s1
InChIKeyPDQUQXDMYLDVBV-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.31
Rot. Bonds4

About 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid

3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid (PubChem CID 94161350) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
PubChem CID94161350
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC[C@H]1CO
InChIInChI=1S/C9H17NO3/c11-7-8-3-1-2-5-10(8)6-4-9(12)13/h8,11H,1-7H2,(H,12,13)/t8-/m0/s1
InChIKeyPDQUQXDMYLDVBV-QMMMGPOBSA-N
XLogP0.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]propanoic acid
CID 29295033
7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
CID 174218566
3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]propanoic acid
CID 131943947
3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid
CID 119137915
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62737703
3-[(2R)-2-(ethoxymethyl)piperidin-1-yl]propanoic acid
CID 129323089
3-[2-(3-methylbutyl)piperidin-1-yl]propanoic acid
CID 119994332
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
propan-2-yl 3-[2-(hydroxymethyl)piperidin-1-yl]propanoate
CID 111487463
3-[2-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 165436290
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-ol;hydrobromide
CID 21144774

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid (CID 94161350) is 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid is O=C(O)CCN1CCCC[C@H]1CO.
What is the InChIKey of 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid?
The InChIKey is PDQUQXDMYLDVBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c11-7-8-3-1-2-5-10(8)6-4-9(12)13/h8,11H,1-7H2,(H,12,13)/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid?
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 94161350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).