3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid

C12H13F2NO3 — CID 67416222

IUPAC3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C12H13F2NO3/c13-10-2-1-8(5-11(10)14)7-18-9-3-4-15(6-9)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)
InChIKeyBDHOGNIKPGXJJW-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.23
Rot. Bonds3

About 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid

3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid (PubChem CID 67416222) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
PubChem CID67416222
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C12H13F2NO3/c13-10-2-1-8(5-11(10)14)7-18-9-3-4-15(6-9)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)
InChIKeyBDHOGNIKPGXJJW-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
cis-Benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 11252963
Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
CID 22147363
(1R,2S)-2-(benzyloxy)-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one
CID 24901100
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
1-(Benzyloxy)-3-(pyrrolidin-1-yl)propan-2-ol
CID 648397
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
3-Methyl-5-phenyl-1,3-oxazolidin-2-one
CID 535587

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid (CID 67416222) is 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(OCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is BDHOGNIKPGXJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-10-2-1-8(5-11(10)14)7-18-9-3-4-15(6-9)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17).
What are the key properties of 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid?
3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67416222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).