4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid

C12H20FNO5 — CID 90158143

IUPAC4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC1C(F)CN(C(=O)O)C1COC1CCCCO1
InChIInChI=1S/C12H20FNO5/c1-17-11-8(13)6-14(12(15)16)9(11)7-19-10-4-2-3-5-18-10/h8-11H,2-7H2,1H3,(H,15,16)
InChIKeyBAHKBYLUGYXHTI-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.24
Rot. Bonds4

About 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid

4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 90158143) has the molecular formula C12H20FNO5 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID90158143
Molecular FormulaC12H20FNO5
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC1C(F)CN(C(=O)O)C1COC1CCCCO1
InChIInChI=1S/C12H20FNO5/c1-17-11-8(13)6-14(12(15)16)9(11)7-19-10-4-2-3-5-18-10/h8-11H,2-7H2,1H3,(H,15,16)
InChIKeyBAHKBYLUGYXHTI-UHFFFAOYSA-N
XLogP1.24
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid (CID 90158143) is 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid is COC1C(F)CN(C(=O)O)C1COC1CCCCO1.
What is the InChIKey of 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is BAHKBYLUGYXHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO5/c1-17-11-8(13)6-14(12(15)16)9(11)7-19-10-4-2-3-5-18-10/h8-11H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid?
4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 277.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90158143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).