5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid

C14H17F2NO3 — CID 117459325

IUPAC5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C(C)(F)F)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C14H17F2NO3/c1-14(15,16)9-4-3-5-11(20-2)12(9)10-6-8(7-17-10)13(18)19/h3-5,8,10,17H,6-7H2,1-2H3,(H,18,19)
InChIKeyHBIAALAIAPTPSR-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.54
Rot. Bonds4

About 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid

5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117459325) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid
PubChem CID117459325
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C(C)(F)F)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C14H17F2NO3/c1-14(15,16)9-4-3-5-11(20-2)12(9)10-6-8(7-17-10)13(18)19/h3-5,8,10,17H,6-7H2,1-2H3,(H,18,19)
InChIKeyHBIAALAIAPTPSR-UHFFFAOYSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117482240
5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117421837
5-(2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117326291
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117385648
5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117473426
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117439774
5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117117066
5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117447837
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid (CID 117459325) is 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid is COc1cccc(C(C)(F)F)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HBIAALAIAPTPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-14(15,16)9-4-3-5-11(20-2)12(9)10-6-8(7-17-10)13(18)19/h3-5,8,10,17H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid?
5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117459325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).