ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate

C13H15F2NO3 — CID 67508324

IUPACethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate
SMILESCCOC(=O)C(CC)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H15F2NO3/c1-3-11(13(18)19-4-2)12(17)16-10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H,16,17)
InChIKeyNNKLAWAHAZXUHI-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.49
Rot. Bonds5

About ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate

ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate (PubChem CID 67508324) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate
PubChem CID67508324
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate
SMILESCCOC(=O)C(CC)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H15F2NO3/c1-3-11(13(18)19-4-2)12(17)16-10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H,16,17)
InChIKeyNNKLAWAHAZXUHI-UHFFFAOYSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate
CID 112743060
(2S)-2-amino-N-(3-fluoro-5-methylphenyl)hexanamide
CID 103950769
(2S)-N-(3,5-difluorophenyl)-2-phenoxybutanamide
CID 7369079
(2S)-N-(3,5-difluorophenyl)-2-phenylbutanamide
CID 7369071
N-(3,5-difluorophenyl)butanamide
CID 17271988
(2R)-2-amino-N-(3-fluoro-5-methylphenyl)propanamide
CID 79050426
(2S)-2-amino-N-(3-fluoro-5-methylphenyl)propanamide
CID 79049472
(2R)-2-amino-N-(3,5-difluorophenyl)-3,3-dimethylbutanamide
CID 103928376
(2R)-2-amino-N-(3-fluoro-5-methoxyphenyl)pentanamide
CID 113264156
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
ethyl 2-[(3-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537667
3-amino-4-(3,5-difluoroanilino)-4-oxobutanoic acid
CID 64896445

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate?
The IUPAC name of ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate (CID 67508324) is ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate?
The canonical SMILES for ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate is CCOC(=O)C(CC)C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate?
The InChIKey is NNKLAWAHAZXUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-3-11(13(18)19-4-2)12(17)16-10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate?
ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate has a molecular weight of 271.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-difluorophenyl)carbamoyl]butanoate is sourced from PubChem (CID 67508324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).