methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate

C12H15F2NO3 — CID 154876819

IUPACmethyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CC2(C1)CC2(F)F
InChIInChI=1S/C12H15F2NO3/c1-18-9(16)3-2-4-15-10(17)8-5-11(6-8)7-12(11,13)14/h2-3,8H,4-7H2,1H3,(H,15,17)/b3-2+
InChIKeyLAMSFDGPKZSVTC-NSCUHMNNSA-N
MW259.25 g/mol
LogP1.27
Rot. Bonds4

About methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate

methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate (PubChem CID 154876819) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate
PubChem CID154876819
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namemethyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CC2(C1)CC2(F)F
InChIInChI=1S/C12H15F2NO3/c1-18-9(16)3-2-4-15-10(17)8-5-11(6-8)7-12(11,13)14/h2-3,8H,4-7H2,1H3,(H,15,17)/b3-2+
InChIKeyLAMSFDGPKZSVTC-NSCUHMNNSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.27
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

methyl (E)-4-[(5,5-difluorospiro[2.3]hexane-2-carbonyl)amino]but-2-enoate
CID 154876919
methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate
CID 167966677
methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate
CID 167983507
methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate
CID 167845946
methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate
CID 167954934

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate (CID 154876819) is methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CC2(C1)CC2(F)F.
What is the InChIKey of methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate?
The InChIKey is LAMSFDGPKZSVTC-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-18-9(16)3-2-4-15-10(17)8-5-11(6-8)7-12(11,13)14/h2-3,8H,4-7H2,1H3,(H,15,17)/b3-2+.
What are the key properties of methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate has a molecular weight of 259.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 154876819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).