methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate

C29H30Cl2FN3O5 — CID 134480442

IUPACmethyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate
SMILESCCC1CCC(COCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1C(=O)Nc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C29H30Cl2FN3O5/c1-3-18-10-11-19(35(18)29(37)33-17-9-12-20(24(32)13-17)28(36)38-2)14-39-15-21-26(34-40-27(21)16-7-8-16)25-22(30)5-4-6-23(25)31/h4-6,9,12-13,16,18-19H,3,7-8,10-11,14-15H2,1-2H3,(H,33,37)
InChIKeyZGMWMWIODZEPOR-UHFFFAOYSA-N
MW590.48 g/mol
LogP7.44
Rot. Bonds9

About methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate

methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate (PubChem CID 134480442) has the molecular formula C29H30Cl2FN3O5 and a molecular weight of 590.48 g/mol. Its IUPAC name is methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate
PubChem CID134480442
Molecular FormulaC29H30Cl2FN3O5
Molecular Weight590.48 g/mol
Exact Mass589.15
IUPAC Namemethyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate
SMILESCCC1CCC(COCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1C(=O)Nc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C29H30Cl2FN3O5/c1-3-18-10-11-19(35(18)29(37)33-17-9-12-20(24(32)13-17)28(36)38-2)14-39-15-21-26(34-40-27(21)16-7-8-16)25-22(30)5-4-6-23(25)31/h4-6,9,12-13,16,18-19H,3,7-8,10-11,14-15H2,1-2H3,(H,33,37)
InChIKeyZGMWMWIODZEPOR-UHFFFAOYSA-N
XLogP7.44
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate
CID 134480184
(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134528969
methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate
CID 134528984
methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-[6-(trifluoromethyl)-3-pyridinyl]benzoate
CID 134480372
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate
CID 146473234
ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate
CID 134480462
methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-methyl-3-nitrobenzoate
CID 146473100
[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid
CID 135358802
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(ethylamino)benzoate
CID 146473310
methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate
CID 134532983
4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-ethylcyclobutanecarbonyl]amino]-3-(trifluoromethyl)benzoic acid
CID 134480676
methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5-pyridin-3-ylbenzoate
CID 134533142

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate (CID 134480442) is methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate is CCC1CCC(COCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1C(=O)Nc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate?
The InChIKey is ZGMWMWIODZEPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FN3O5/c1-3-18-10-11-19(35(18)29(37)33-17-9-12-20(24(32)13-17)28(36)38-2)14-39-15-21-26(34-40-27(21)16-7-8-16)25-22(30)5-4-6-23(25)31/h4-6,9,12-13,16,18-19H,3,7-8,10-11,14-15H2,1-2H3,(H,33,37).
What are the key properties of methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate?
methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate has a molecular weight of 590.48 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-5-ethylpyrrolidine-1-carbonyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 134480442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).