methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C20H24F2N4O3 — CID 137299517

IUPACmethyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C20H24F2N4O3/c1-29-19(28)25-8-6-20(7-9-25)17(23-15-4-2-3-5-15)24-18(27)26(20)16-11-13(21)10-14(22)12-16/h10-12,15H,2-9H2,1H3,(H,23,24,27)
InChIKeyQJBLBEGVMQCFHU-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.44
Rot. Bonds2

About methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 137299517) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID137299517
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Namemethyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C20H24F2N4O3/c1-29-19(28)25-8-6-20(7-9-25)17(23-15-4-2-3-5-15)24-18(27)26(20)16-11-13(21)10-14(22)12-16/h10-12,15H,2-9H2,1H3,(H,23,24,27)
InChIKeyQJBLBEGVMQCFHU-UHFFFAOYSA-N
XLogP3.44
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 137299517) is methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is COC(=O)N1CCC2(CC1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1.
What is the InChIKey of methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is QJBLBEGVMQCFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-29-19(28)25-8-6-20(7-9-25)17(23-15-4-2-3-5-15)24-18(27)26(20)16-11-13(21)10-14(22)12-16/h10-12,15H,2-9H2,1H3,(H,23,24,27).
What are the key properties of methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 137299517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).