(2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid

C14H17F2NO3 — CID 118515641

IUPAC(2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCN1CC[C@H](C(=O)O)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-20-8-7-17-6-5-10(14(18)19)13(17)9-3-2-4-11(15)12(9)16/h2-4,10,13H,5-8H2,1H3,(H,18,19)/t10-,13+/m0/s1
InChIKeyZOMZCTXFXNQKLM-GXFFZTMASA-N
MW285.29 g/mol
LogP2.06
Rot. Bonds5

About (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid

(2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid (PubChem CID 118515641) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid
PubChem CID118515641
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name(2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCN1CC[C@H](C(=O)O)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-20-8-7-17-6-5-10(14(18)19)13(17)9-3-2-4-11(15)12(9)16/h2-4,10,13H,5-8H2,1H3,(H,18,19)/t10-,13+/m0/s1
InChIKeyZOMZCTXFXNQKLM-GXFFZTMASA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid (CID 118515641) is (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid is COCCN1CC[C@H](C(=O)O)[C@H]1c1cccc(F)c1F.
What is the InChIKey of (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZOMZCTXFXNQKLM-GXFFZTMASA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-20-8-7-17-6-5-10(14(18)19)13(17)9-3-2-4-11(15)12(9)16/h2-4,10,13H,5-8H2,1H3,(H,18,19)/t10-,13+/m0/s1.
What are the key properties of (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid?
(2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,3-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118515641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).