methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate

C25H23ClFN3O6 — CID 57382837

IUPACmethyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(C)no3)COC2)c(F)c1
InChIInChI=1S/C25H23ClFN3O6/c1-13-9-20(36-30-13)22(31)29-25(11-35-12-25)24(33)28-14(2)16-8-7-15(10-19(16)27)17-5-4-6-18(26)21(17)23(32)34-3/h4-10,14H,11-12H2,1-3H3,(H,28,33)(H,29,31)/t14-/m1/s1
InChIKeyFNUJSJPEYKYQDN-CQSZACIVSA-N
MW515.93 g/mol
LogP3.61
Rot. Bonds7

About methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate

methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate (PubChem CID 57382837) has the molecular formula C25H23ClFN3O6 and a molecular weight of 515.93 g/mol. Its IUPAC name is methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate
PubChem CID57382837
Molecular FormulaC25H23ClFN3O6
Molecular Weight515.93 g/mol
Exact Mass515.13
IUPAC Namemethyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(C)no3)COC2)c(F)c1
InChIInChI=1S/C25H23ClFN3O6/c1-13-9-20(36-30-13)22(31)29-25(11-35-12-25)24(33)28-14(2)16-8-7-15(10-19(16)27)17-5-4-6-18(26)21(17)23(32)34-3/h4-10,14H,11-12H2,1-3H3,(H,28,33)(H,29,31)/t14-/m1/s1
InChIKeyFNUJSJPEYKYQDN-CQSZACIVSA-N
XLogP3.61
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate?
The IUPAC name of methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate (CID 57382837) is methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate is COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(C)no3)COC2)c(F)c1.
What is the InChIKey of methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate?
The InChIKey is FNUJSJPEYKYQDN-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClFN3O6/c1-13-9-20(36-30-13)22(31)29-25(11-35-12-25)24(33)28-14(2)16-8-7-15(10-19(16)27)17-5-4-6-18(26)21(17)23(32)34-3/h4-10,14H,11-12H2,1-3H3,(H,28,33)(H,29,31)/t14-/m1/s1.
What are the key properties of methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate?
methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate has a molecular weight of 515.93 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 57382837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).