(3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid

C9H13F2NO4 — CID 59800174

IUPAC(3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C9H13F2NO4/c1-16-9(15)6-3-12(4-7(10)11)2-5(6)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t5-,6-/m0/s1
InChIKeyWMZLOWVAUROSFI-WDSKDSINSA-N
MW237.20 g/mol
LogP0.06
Rot. Bonds4

About (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 59800174) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID59800174
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name(3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C9H13F2NO4/c1-16-9(15)6-3-12(4-7(10)11)2-5(6)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t5-,6-/m0/s1
InChIKeyWMZLOWVAUROSFI-WDSKDSINSA-N
XLogP0.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid (CID 59800174) is (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid is COC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is WMZLOWVAUROSFI-WDSKDSINSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-16-9(15)6-3-12(4-7(10)11)2-5(6)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 237.20 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2,2-difluoroethyl)-4-methoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59800174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).