3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C12H19F2NO4 — CID 79426040

IUPAC3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC(F)F)(C(=O)O)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-4-12(7-15,9(16)17)6-8(13)14/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyPWXGZINMOYOGEO-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.35
Rot. Bonds3

About 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 79426040) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID79426040
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC(F)F)(C(=O)O)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-4-12(7-15,9(16)17)6-8(13)14/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyPWXGZINMOYOGEO-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 79426040) is 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CC(F)F)(C(=O)O)C1.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PWXGZINMOYOGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-4-12(7-15,9(16)17)6-8(13)14/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79426040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).