1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid

C15H25NO3 — CID 72939883

IUPAC1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(CC2CCOCC2)C1
InChIInChI=1S/C15H25NO3/c1-2-6-15(14(17)18)7-3-8-16(12-15)11-13-4-9-19-10-5-13/h2,13H,1,3-12H2,(H,17,18)
InChIKeyNPGHGZQBFLNHMV-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.16
Rot. Bonds5

About 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid

1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 72939883) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID72939883
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(CC2CCOCC2)C1
InChIInChI=1S/C15H25NO3/c1-2-6-15(14(17)18)7-3-8-16(12-15)11-13-4-9-19-10-5-13/h2,13H,1,3-12H2,(H,17,18)
InChIKeyNPGHGZQBFLNHMV-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 72939883) is 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CCC1(C(=O)O)CCCN(CC2CCOCC2)C1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is NPGHGZQBFLNHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-2-6-15(14(17)18)7-3-8-16(12-15)11-13-4-9-19-10-5-13/h2,13H,1,3-12H2,(H,17,18).
What are the key properties of 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 72939883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).