2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid

C9H11NO5 — CID 175922895

IUPAC2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid
SMILESN#CC1OCC(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C9H11NO5/c10-3-7-6(2-9(13)14)5(4-15-7)1-8(11)12/h5-7H,1-2,4H2,(H,11,12)(H,13,14)
InChIKeyXXQZXBKTIVCUQU-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.09
Rot. Bonds4

About 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid

2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid (PubChem CID 175922895) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid
PubChem CID175922895
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid
SMILESN#CC1OCC(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C9H11NO5/c10-3-7-6(2-9(13)14)5(4-15-7)1-8(11)12/h5-7H,1-2,4H2,(H,11,12)(H,13,14)
InChIKeyXXQZXBKTIVCUQU-UHFFFAOYSA-N
XLogP0.09
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid (CID 175922895) is 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid is N#CC1OCC(CC(=O)O)C1CC(=O)O.
What is the InChIKey of 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid?
The InChIKey is XXQZXBKTIVCUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c10-3-7-6(2-9(13)14)5(4-15-7)1-8(11)12/h5-7H,1-2,4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid?
2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid has a molecular weight of 213.19 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-5-cyanooxolan-3-yl]acetic acid is sourced from PubChem (CID 175922895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).