methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate

C22H25F2N3O4 — CID 166021594

IUPACmethyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate
SMILESCOC(=O)CC1(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCCCC2)C1
InChIInChI=1S/C22H25F2N3O4/c1-30-20(28)11-22(12-27(13-22)15-5-3-2-4-6-15)25-21(29)18-10-19(31-26-18)16-8-7-14(23)9-17(16)24/h7-10,15H,2-6,11-13H2,1H3,(H,25,29)
InChIKeyPMVWQNCQFHWWMP-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate

methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate (PubChem CID 166021594) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate
PubChem CID166021594
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Namemethyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate
SMILESCOC(=O)CC1(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCCCC2)C1
InChIInChI=1S/C22H25F2N3O4/c1-30-20(28)11-22(12-27(13-22)15-5-3-2-4-6-15)25-21(29)18-10-19(31-26-18)16-8-7-14(23)9-17(16)24/h7-10,15H,2-6,11-13H2,1H3,(H,25,29)
InChIKeyPMVWQNCQFHWWMP-UHFFFAOYSA-N
XLogP3.30
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate (CID 166021594) is methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate is COC(=O)CC1(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCCCC2)C1.
What is the InChIKey of methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate?
The InChIKey is PMVWQNCQFHWWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-30-20(28)11-22(12-27(13-22)15-5-3-2-4-6-15)25-21(29)18-10-19(31-26-18)16-8-7-14(23)9-17(16)24/h7-10,15H,2-6,11-13H2,1H3,(H,25,29).
What are the key properties of methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate?
methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate has a molecular weight of 433.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate is sourced from PubChem (CID 166021594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).