1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

C14H16F2N2O3 — CID 119905072

IUPAC1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)Nc1cc(F)ccc1F)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H16F2N2O3/c1-8(18-5-4-9(7-18)14(20)21)13(19)17-12-6-10(15)2-3-11(12)16/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyVMKDUAILORJACV-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.70
Rot. Bonds4

About 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 119905072) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID119905072
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)Nc1cc(F)ccc1F)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H16F2N2O3/c1-8(18-5-4-9(7-18)14(20)21)13(19)17-12-6-10(15)2-3-11(12)16/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyVMKDUAILORJACV-UHFFFAOYSA-N
XLogP1.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904238
1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
N-(2,5-difluorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 46630906
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283
N-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 46630533
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904097
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 9444967
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 9444969
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 120760107
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904868

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (CID 119905072) is 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is CC(C(=O)Nc1cc(F)ccc1F)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is VMKDUAILORJACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-8(18-5-4-9(7-18)14(20)21)13(19)17-12-6-10(15)2-3-11(12)16/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119905072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).