methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate

C15H17F2NO3 — CID 82349448

IUPACmethyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate
SMILESC=CCNC(CCC(=O)OC)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H17F2NO3/c1-3-8-18-13(6-7-14(19)21-2)15(20)11-9-10(16)4-5-12(11)17/h3-5,9,13,18H,1,6-8H2,2H3
InChIKeyXXPBYSBCGVGPII-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.24
Rot. Bonds8

About methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate

methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate (PubChem CID 82349448) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate
PubChem CID82349448
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Namemethyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate
SMILESC=CCNC(CCC(=O)OC)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H17F2NO3/c1-3-8-18-13(6-7-14(19)21-2)15(20)11-9-10(16)4-5-12(11)17/h3-5,9,13,18H,1,6-8H2,2H3
InChIKeyXXPBYSBCGVGPII-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(2,5-difluorophenyl)-4-(methylamino)-5-oxopentanoate
CID 82349449
methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
CID 82351601
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
methyl 3-[(2,5-difluorobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 78958878
2-amino-1-(2,5-difluorophenyl)pent-4-en-1-one
CID 116606859
ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate
CID 82322077
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
5-fluoro-2-(prop-2-enylamino)benzoic acid
CID 63674508
dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate
CID 67868101
methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate
CID 82348065

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate?
The IUPAC name of methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate (CID 82349448) is methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate.
What is the SMILES notation for methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate?
The canonical SMILES for methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate is C=CCNC(CCC(=O)OC)C(=O)c1cc(F)ccc1F.
What is the InChIKey of methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate?
The InChIKey is XXPBYSBCGVGPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-3-8-18-13(6-7-14(19)21-2)15(20)11-9-10(16)4-5-12(11)17/h3-5,9,13,18H,1,6-8H2,2H3.
What are the key properties of methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate?
methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate has a molecular weight of 297.30 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate is sourced from PubChem (CID 82349448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).