ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate

C16H21F2NO3 — CID 156714647

IUPACethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate
SMILESC=C(CCC(=O)NCc1cc(F)cc(F)c1)C(=O)OC.CC
InChIInChI=1S/C14H15F2NO3.C2H6/c1-9(14(19)20-2)3-4-13(18)17-8-10-5-11(15)7-12(16)6-10;1-2/h5-7H,1,3-4,8H2,2H3,(H,17,18);1-2H3
InChIKeyPTTSCNSDZRFDIC-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.12
Rot. Bonds6

About ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate

ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate (PubChem CID 156714647) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate.

Molecular Properties

Compound Nameethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate
PubChem CID156714647
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nameethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate
SMILESC=C(CCC(=O)NCc1cc(F)cc(F)c1)C(=O)OC.CC
InChIInChI=1S/C14H15F2NO3.C2H6/c1-9(14(19)20-2)3-4-13(18)17-8-10-5-11(15)7-12(16)6-10;1-2/h5-7H,1,3-4,8H2,2H3,(H,17,18);1-2H3
InChIKeyPTTSCNSDZRFDIC-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 110898971
(3,5-difluorophenyl)methylurea
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N-[(3,5-difluorophenyl)methyl]-2-methylpropanamide
CID 58862460
N-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55596801
methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
CID 112617153
4-(4-fluorophenyl)-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 9483235
3-(3,4-dichlorophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55609644
(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100152
N-[[3-[(butanoylamino)methyl]-5-[(propanoylamino)methyl]phenyl]methyl]butanamide;ethane
CID 177147488
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
3-bromo-N-[(4-fluorophenyl)methyl]propanamide
CID 82109688

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate?
The IUPAC name of ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate (CID 156714647) is ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate.
What is the SMILES notation for ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate?
The canonical SMILES for ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate is C=C(CCC(=O)NCc1cc(F)cc(F)c1)C(=O)OC.CC.
What is the InChIKey of ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate?
The InChIKey is PTTSCNSDZRFDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3.C2H6/c1-9(14(19)20-2)3-4-13(18)17-8-10-5-11(15)7-12(16)6-10;1-2/h5-7H,1,3-4,8H2,2H3,(H,17,18);1-2H3.
What are the key properties of ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate?
ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate has a molecular weight of 313.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[(3,5-difluorophenyl)methylamino]-2-methylidene-5-oxopentanoate is sourced from PubChem (CID 156714647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).