4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid

C13H14FNO3 — CID 110465781

IUPAC4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1(c2ccccc2F)CC1
InChIInChI=1S/C13H14FNO3/c14-10-4-2-1-3-9(10)13(7-8-13)15-11(16)5-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyWPXGRQMIMXVGFG-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.80
Rot. Bonds5

About 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid

4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid (PubChem CID 110465781) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
PubChem CID110465781
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1(c2ccccc2F)CC1
InChIInChI=1S/C13H14FNO3/c14-10-4-2-1-3-9(10)13(7-8-13)15-11(16)5-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyWPXGRQMIMXVGFG-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[1-(2-fluorophenyl)cyclopentyl]amino]-5-oxopentanoic acid
CID 110442663
N-[1-(2-fluorophenyl)cyclopropyl]-4-hydroxybutanamide
CID 110480254
4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 110481806
N-[1-(2-fluorophenyl)cyclopropyl]propanamide
CID 110477459
7-amino-N-[1-(2-fluorophenyl)cyclopropyl]heptanamide;hydrochloride
CID 119796456
4-[[1-(2-fluorophenyl)cyclopropyl]methylamino]-4-oxobutanoic acid
CID 110481809
4-oxo-4-[(1-phenylcyclopentyl)amino]butanoic acid
CID 110442749
N-[1-(2-fluorophenyl)cyclopropyl]-2-pyridin-3-ylacetamide
CID 110468072
4-oxo-4-[(1-phenylcyclohexyl)amino]butanoic acid
CID 110465792
N-[1-(2-fluorophenyl)cyclopentyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 95807137
1-cyclopropyl-3-[1-(2-fluorophenyl)cyclopropyl]urea
CID 110469627
1-(3-aminopropyl)-3-[1-(2-fluorophenyl)cyclopropyl]urea
CID 110490666

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid (CID 110465781) is 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1(c2ccccc2F)CC1.
What is the InChIKey of 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid?
The InChIKey is WPXGRQMIMXVGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-10-4-2-1-3-9(10)13(7-8-13)15-11(16)5-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid?
4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110465781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).