3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid

C14H15F3N2O3 — CID 164527497

IUPAC3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(F)cc(C2CC(F)(F)CN2)c1
InChIInChI=1S/C14H15F3N2O3/c15-10-4-8(11-6-14(16,17)7-19-11)3-9(5-10)13(22)18-2-1-12(20)21/h3-5,11,19H,1-2,6-7H2,(H,18,22)(H,20,21)
InChIKeyDBXRWAKXKQFZFS-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.70
Rot. Bonds5

About 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid

3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 164527497) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid
PubChem CID164527497
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(F)cc(C2CC(F)(F)CN2)c1
InChIInChI=1S/C14H15F3N2O3/c15-10-4-8(11-6-14(16,17)7-19-11)3-9(5-10)13(22)18-2-1-12(20)21/h3-5,11,19H,1-2,6-7H2,(H,18,22)(H,20,21)
InChIKeyDBXRWAKXKQFZFS-UHFFFAOYSA-N
XLogP1.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,5-difluorobenzoyl)amino]butanoic acid
CID 16769702
(2R)-4,4-difluoro-2-(4-fluorophenyl)pyrrolidine
CID 159819312
3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propanoic acid
CID 110487520
3-[[3-[(Z)-2-amino-4-iminopent-2-en-3-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527776
3,5-difluoro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62658425
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
3-[[3-(5-ethylpyrazol-1-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527715
N-(cyclopropylmethyl)-3-fluoro-5-piperidin-4-ylbenzamide
CID 165436081
bis(3-benzamidopropanoic acid);piperazine
CID 3045072
3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527745
3-[(4-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 115596361
3,5-difluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 115701272

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid (CID 164527497) is 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cc(F)cc(C2CC(F)(F)CN2)c1.
What is the InChIKey of 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is DBXRWAKXKQFZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c15-10-4-8(11-6-14(16,17)7-19-11)3-9(5-10)13(22)18-2-1-12(20)21/h3-5,11,19H,1-2,6-7H2,(H,18,22)(H,20,21).
What are the key properties of 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid?
3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 316.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4,4-difluoropyrrolidin-2-yl)-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 164527497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).