1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid

C12H19NO5 — CID 117007978

IUPAC1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCN(CC2CCCO2)CC1
InChIInChI=1S/C12H19NO5/c14-10(15)12(11(16)17)3-5-13(6-4-12)8-9-2-1-7-18-9/h9H,1-8H2,(H,14,15)(H,16,17)
InChIKeyYMCXLRWEXCHANG-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.42
Rot. Bonds4

About 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid

1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid (PubChem CID 117007978) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid
PubChem CID117007978
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCN(CC2CCCO2)CC1
InChIInChI=1S/C12H19NO5/c14-10(15)12(11(16)17)3-5-13(6-4-12)8-9-2-1-7-18-9/h9H,1-8H2,(H,14,15)(H,16,17)
InChIKeyYMCXLRWEXCHANG-UHFFFAOYSA-N
XLogP0.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 67009184
2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]acetic acid
CID 79608204
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230246
cyclobutyl-[9-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone
CID 97484565
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 55091476
4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
CID 60662642
(1-aminocyclohexyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 60937349
2-cyclopentyl-1-[9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 131654189
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
[1-(aminomethyl)cyclopentyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 81494206
4-methoxy-1-(oxolan-2-ylmethyl)piperidine-4-carbaldehyde
CID 175382245

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid?
The IUPAC name of 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid (CID 117007978) is 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid?
The canonical SMILES for 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid is O=C(O)C1(C(=O)O)CCN(CC2CCCO2)CC1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid?
The InChIKey is YMCXLRWEXCHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c14-10(15)12(11(16)17)3-5-13(6-4-12)8-9-2-1-7-18-9/h9H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid?
1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid is sourced from PubChem (CID 117007978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).