1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid

C12H20F2N2O4 — CID 107481735

IUPAC1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C12H20F2N2O4/c1-2-12(10(18)19)4-3-5-16(12)11(20)15(6-7-17)8-9(13)14/h9,17H,2-8H2,1H3,(H,18,19)
InChIKeyNVOXRDWMVXDQFE-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.00
Rot. Bonds6

About 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 107481735) has the molecular formula C12H20F2N2O4 and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID107481735
Molecular FormulaC12H20F2N2O4
Molecular Weight294.30 g/mol
Exact Mass294.14
IUPAC Name1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C12H20F2N2O4/c1-2-12(10(18)19)4-3-5-16(12)11(20)15(6-7-17)8-9(13)14/h9,17H,2-8H2,1H3,(H,18,19)
InChIKeyNVOXRDWMVXDQFE-UHFFFAOYSA-N
XLogP1.00
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 107481735) is 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N(CCO)CC(F)F.
What is the InChIKey of 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is NVOXRDWMVXDQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O4/c1-2-12(10(18)19)4-3-5-16(12)11(20)15(6-7-17)8-9(13)14/h9,17H,2-8H2,1H3,(H,18,19).
What are the key properties of 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107481735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).