(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C14H16F2N2O4 — CID 119910424

IUPAC(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@H]1C(=O)O)Nc1ccccc1OC(F)F
InChIInChI=1S/C14H16F2N2O4/c15-14(16)22-11-6-2-1-4-9(11)17-12(19)8-18-7-3-5-10(18)13(20)21/h1-2,4,6,10,14H,3,5,7-8H2,(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyWATREFHECXCZRX-JTQLQIEISA-N
MW314.29 g/mol
LogP1.78
Rot. Bonds6

About (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910424) has the molecular formula C14H16F2N2O4 and a molecular weight of 314.29 g/mol. Its IUPAC name is (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119910424
Molecular FormulaC14H16F2N2O4
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@H]1C(=O)O)Nc1ccccc1OC(F)F
InChIInChI=1S/C14H16F2N2O4/c15-14(16)22-11-6-2-1-4-9(11)17-12(19)8-18-7-3-5-10(18)13(20)21/h1-2,4,6,10,14H,3,5,7-8H2,(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyWATREFHECXCZRX-JTQLQIEISA-N
XLogP1.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
2-[(2R)-2-benzylazetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 95788035
N-[2-(difluoromethoxy)phenyl]-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51313371
1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64563162
1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564340
1-[2-(2,3-dimethylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441823
1-[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl]pyrrolidine-2-carboxylic acid
CID 119909357
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
2-cyclohexyl-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112793238
1-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031385
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 51159910

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119910424) is (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(CN1CCC[C@H]1C(=O)O)Nc1ccccc1OC(F)F.
What is the InChIKey of (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WATREFHECXCZRX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16F2N2O4/c15-14(16)22-11-6-2-1-4-9(11)17-12(19)8-18-7-3-5-10(18)13(20)21/h1-2,4,6,10,14H,3,5,7-8H2,(H,17,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).