1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid

C13H21NO5 — CID 112568256

IUPAC1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(CC2CCOCC2)CC1C(=O)O
InChIInChI=1S/C13H21NO5/c15-12(16)10-1-4-14(8-11(10)13(17)18)7-9-2-5-19-6-3-9/h9-11H,1-8H2,(H,15,16)(H,17,18)
InChIKeyRIARPPXBMXAZFP-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.52
Rot. Bonds4

About 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid

1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid (PubChem CID 112568256) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid
PubChem CID112568256
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(CC2CCOCC2)CC1C(=O)O
InChIInChI=1S/C13H21NO5/c15-12(16)10-1-4-14(8-11(10)13(17)18)7-9-2-5-19-6-3-9/h9-11H,1-8H2,(H,15,16)(H,17,18)
InChIKeyRIARPPXBMXAZFP-UHFFFAOYSA-N
XLogP0.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxylic acid
CID 164643865
4-amino-1-(cyclopropylmethyl)piperidine-3-carboxylic acid
CID 134209367
4-methyl-1-(oxan-4-ylmethyl)piperidin-3-ol
CID 103898114
1-[(5-methyloxolan-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 103136020
methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
CID 78957764
1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 67032986
4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine
CID 114682309
4-(oxan-4-ylmethyl)morpholine
CID 122244931
1-(3-hydroxypropyl)piperidine-3,4-dicarboxylic acid
CID 112568235
[1-(oxan-4-ylmethyl)piperidin-3-yl]methanol
CID 62387002
1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3,4-dicarboxylic acid
CID 115918754
3-(morpholin-4-ylmethyl)cyclopentane-1-carboxylic acid
CID 83821302

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid (CID 112568256) is 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid is O=C(O)C1CCN(CC2CCOCC2)CC1C(=O)O.
What is the InChIKey of 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid?
The InChIKey is RIARPPXBMXAZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c15-12(16)10-1-4-14(8-11(10)13(17)18)7-9-2-5-19-6-3-9/h9-11H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid?
1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 112568256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).