1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C14H14F2N2O5 — CID 119904442

IUPAC1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H14F2N2O5/c15-14(16)22-10-2-1-9(5-11(10)23-14)17-12(19)7-18-4-3-8(6-18)13(20)21/h1-2,5,8H,3-4,6-7H2,(H,17,19)(H,20,21)
InChIKeyTXEAWJBAYUHIOE-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.35
Rot. Bonds4

About 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904442) has the molecular formula C14H14F2N2O5 and a molecular weight of 328.27 g/mol. Its IUPAC name is 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID119904442
Molecular FormulaC14H14F2N2O5
Molecular Weight328.27 g/mol
Exact Mass328.09
IUPAC Name1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H14F2N2O5/c15-14(16)22-10-2-1-9(5-11(10)23-14)17-12(19)7-18-4-3-8(6-18)13(20)21/h1-2,5,8H,3-4,6-7H2,(H,17,19)(H,20,21)
InChIKeyTXEAWJBAYUHIOE-UHFFFAOYSA-N
XLogP1.35
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9304613
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2453681
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 8007888
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904109
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146876
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 8994134
1-[2-(3-ethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032214
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
4-benzoyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carboxamide
CID 71895897
2-[4-(4-methylbenzoyl)piperidin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 55865545
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2577705
1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030998

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 119904442) is 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)C1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is TXEAWJBAYUHIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O5/c15-14(16)22-10-2-1-9(5-11(10)23-14)17-12(19)7-18-4-3-8(6-18)13(20)21/h1-2,5,8H,3-4,6-7H2,(H,17,19)(H,20,21).
What are the key properties of 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 328.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).