2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid

C13H23NO3 — CID 65067859

IUPAC2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid
SMILESCC1(C)CC(N2CCCC2CC(=O)O)CCO1
InChIInChI=1S/C13H23NO3/c1-13(2)9-11(5-7-17-13)14-6-3-4-10(14)8-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyJHGXTCNTOBLZJW-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.88
Rot. Bonds3

About 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid

2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid (PubChem CID 65067859) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid
PubChem CID65067859
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid
SMILESCC1(C)CC(N2CCCC2CC(=O)O)CCO1
InChIInChI=1S/C13H23NO3/c1-13(2)9-11(5-7-17-13)14-6-3-4-10(14)8-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyJHGXTCNTOBLZJW-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid (CID 65067859) is 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid is CC1(C)CC(N2CCCC2CC(=O)O)CCO1.
What is the InChIKey of 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid?
The InChIKey is JHGXTCNTOBLZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2)9-11(5-7-17-13)14-6-3-4-10(14)8-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid?
2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid has a molecular weight of 241.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 65067859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).