1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid

C9H13F2NO3 — CID 67193969

IUPAC1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid
SMILESCC1OC(F)(F)C1N1CCCC1C(=O)O
InChIInChI=1S/C9H13F2NO3/c1-5-7(9(10,11)15-5)12-4-2-3-6(12)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyPHMWNLVFWIAERR-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.92
Rot. Bonds2

About 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid

1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 67193969) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID67193969
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid
SMILESCC1OC(F)(F)C1N1CCCC1C(=O)O
InChIInChI=1S/C9H13F2NO3/c1-5-7(9(10,11)15-5)12-4-2-3-6(12)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyPHMWNLVFWIAERR-UHFFFAOYSA-N
XLogP0.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid (CID 67193969) is 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid is CC1OC(F)(F)C1N1CCCC1C(=O)O.
What is the InChIKey of 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is PHMWNLVFWIAERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-5-7(9(10,11)15-5)12-4-2-3-6(12)8(13)14/h5-7H,2-4H2,1H3,(H,13,14).
What are the key properties of 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid?
1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 221.20 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-4-methyloxetan-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67193969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).