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

C14H23NO4 — CID 124512417

IUPAC3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)C[C@@H]1CCCO1
InChIInChI=1S/C14H23NO4/c16-13(10-12-5-3-9-19-12)15-8-2-1-4-11(15)6-7-14(17)18/h11-12H,1-10H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyDWXGGBZVOCITOU-RYUDHWBXSA-N
MW269.34 g/mol
LogP1.80
Rot. Bonds5

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

3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124512417) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid
PubChem CID124512417
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)C[C@@H]1CCCO1
InChIInChI=1S/C14H23NO4/c16-13(10-12-5-3-9-19-12)15-8-2-1-4-11(15)6-7-14(17)18/h11-12H,1-10H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyDWXGGBZVOCITOU-RYUDHWBXSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[3-(oxolan-2-yl)propanoyl]piperidin-2-yl]propanoic acid
CID 62217111
1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65159488
1-[2-[2-(methylamino)ethyl]piperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65160147
3-[1-(oxan-2-ylmethylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62209945
3-[1-(oxolane-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217275
1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid
CID 65156903
1-[2-(2-chloroethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159753
3-amino-N-[[1-[2-(oxolan-2-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578616
3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid
CID 124596541
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951763
3-[(3R)-1-[2-[(2R)-oxolan-2-yl]acetyl]piperidin-3-yl]propanoic acid
CID 124512411

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid (CID 124512417) is 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid is O=C(O)CC[C@@H]1CCCCN1C(=O)C[C@@H]1CCCO1.
What is the InChIKey of 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is DWXGGBZVOCITOU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23NO4/c16-13(10-12-5-3-9-19-12)15-8-2-1-4-11(15)6-7-14(17)18/h11-12H,1-10H2,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124512417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).