methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

C20H24ClFN2O3 — CID 45206169

IUPACmethyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C20H24ClFN2O3/c1-3-9-24-18(25)12-15(19(26)27-2)20(24)7-10-23(11-8-20)13-14-16(21)5-4-6-17(14)22/h3-6,15H,1,7-13H2,2H3
InChIKeyPNFFUEUHBULYML-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.02
Rot. Bonds5

About methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45206169) has the molecular formula C20H24ClFN2O3 and a molecular weight of 394.87 g/mol. Its IUPAC name is methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45206169
Molecular FormulaC20H24ClFN2O3
Molecular Weight394.87 g/mol
Exact Mass394.15
IUPAC Namemethyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C20H24ClFN2O3/c1-3-9-24-18(25)12-15(19(26)27-2)20(24)7-10-23(11-8-20)13-14-16(21)5-4-6-17(14)22/h3-6,15H,1,7-13H2,2H3
InChIKeyPNFFUEUHBULYML-UHFFFAOYSA-N
XLogP3.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45206169) is methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is C=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1c(F)cccc1Cl)CC2.
What is the InChIKey of methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is PNFFUEUHBULYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O3/c1-3-9-24-18(25)12-15(19(26)27-2)20(24)7-10-23(11-8-20)13-14-16(21)5-4-6-17(14)22/h3-6,15H,1,7-13H2,2H3.
What are the key properties of methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 394.87 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45206169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).