2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid

C13H23NO3 — CID 65059852

IUPAC2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CC2CCCOC2)C1
InChIInChI=1S/C13H23NO3/c15-13(16)7-11-3-1-5-14(8-11)9-12-4-2-6-17-10-12/h11-12H,1-10H2,(H,15,16)
InChIKeyKMTYXUSQVDDTTD-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.60
Rot. Bonds4

About 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid

2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid (PubChem CID 65059852) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid
PubChem CID65059852
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CC2CCCOC2)C1
InChIInChI=1S/C13H23NO3/c15-13(16)7-11-3-1-5-14(8-11)9-12-4-2-6-17-10-12/h11-12H,1-10H2,(H,15,16)
InChIKeyKMTYXUSQVDDTTD-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid (CID 65059852) is 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(CC2CCCOC2)C1.
What is the InChIKey of 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid?
The InChIKey is KMTYXUSQVDDTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c15-13(16)7-11-3-1-5-14(8-11)9-12-4-2-6-17-10-12/h11-12H,1-10H2,(H,15,16).
What are the key properties of 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid?
2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid has a molecular weight of 241.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-3-ylmethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 65059852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).