4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid

C10H17NO4 — CID 93204224

IUPAC4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC[C@H](CO)C1
InChIInChI=1S/C10H17NO4/c12-7-8-2-1-5-11(6-8)9(13)3-4-10(14)15/h8,12H,1-7H2,(H,14,15)/t8-/m0/s1
InChIKeyVFSMZUUKXPUTDW-QMMMGPOBSA-N
MW215.25 g/mol
LogP0.08
Rot. Bonds4

About 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid

4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 93204224) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID93204224
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC[C@H](CO)C1
InChIInChI=1S/C10H17NO4/c12-7-8-2-1-5-11(6-8)9(13)3-4-10(14)15/h8,12H,1-7H2,(H,14,15)/t8-/m0/s1
InChIKeyVFSMZUUKXPUTDW-QMMMGPOBSA-N
XLogP0.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(hydroxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 43590262
4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129393375
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
1-[3-(hydroxymethyl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62212438
6-amino-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43590415
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
4-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 126446645
4-[(3S)-3-methoxypiperidin-1-yl]-4-oxobutanoic acid
CID 129412716
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 43422465
3-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl]propanoic acid
CID 61201618
3,3,3-trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43422447

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid (CID 93204224) is 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC[C@H](CO)C1.
What is the InChIKey of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is VFSMZUUKXPUTDW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO4/c12-7-8-2-1-5-11(6-8)9(13)3-4-10(14)15/h8,12H,1-7H2,(H,14,15)/t8-/m0/s1.
What are the key properties of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid?
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 93204224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).