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

C13H13F2NO3 — CID 110481806

IUPAC4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1(c2ccc(F)cc2F)CC1
InChIInChI=1S/C13H13F2NO3/c14-8-1-2-9(10(15)7-8)13(5-6-13)16-11(17)3-4-12(18)19/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyVTOFREWCIQZBTC-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.93
Rot. Bonds5

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

4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid (PubChem CID 110481806) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
PubChem CID110481806
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1(c2ccc(F)cc2F)CC1
InChIInChI=1S/C13H13F2NO3/c14-8-1-2-9(10(15)7-8)13(5-6-13)16-11(17)3-4-12(18)19/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyVTOFREWCIQZBTC-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 110465781
2-[3-[[4-(2,4-difluorophenyl)oxan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 120551325
N-[4-(2,4-difluorophenyl)oxan-4-yl]-3-[(2S)-oxolan-2-yl]propanamide
CID 97083131
5-[[1-(2-fluorophenyl)cyclopentyl]amino]-5-oxopentanoic acid
CID 110442663
1-(2,4-difluorophenyl)-N-methylcyclopropan-1-amine
CID 83684038
N-[1-(2-fluorophenyl)cyclopropyl]-4-hydroxybutanamide
CID 110480254
5-[[1-(2,4-difluorophenyl)cyclobutyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120690311
(2R,4S)-N-[1-(2,4-difluorophenyl)cyclopentyl]-2-ethyl-6-oxopiperidine-4-carboxamide
CID 166322054
5-[[1-(4-fluorophenyl)cyclobutyl]amino]-5-oxopentanoic acid
CID 110442660
4-oxo-4-[(1-phenylcyclopentyl)amino]butanoic acid
CID 110442749
(2R)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-2-hydroxy-2-phenylacetamide
CID 97248230
7-amino-N-[1-(2-fluorophenyl)cyclopropyl]heptanamide;hydrochloride
CID 119796456

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid (CID 110481806) is 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1(c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid?
The InChIKey is VTOFREWCIQZBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-8-1-2-9(10(15)7-8)13(5-6-13)16-11(17)3-4-12(18)19/h1-2,7H,3-6H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid?
4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110481806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).