methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

C17H16ClN3O5 — CID 108983551

IUPACmethyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)Nc3cc(C)on3)CC2)c1
InChIInChI=1S/C17H16ClN3O5/c1-9-7-13(21-26-9)20-16(24)17(5-6-17)15(23)19-12-8-10(14(22)25-2)3-4-11(12)18/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyCRAIKVUHJCEPSA-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.78
Rot. Bonds5

About methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108983551) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108983551
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC Namemethyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)Nc3cc(C)on3)CC2)c1
InChIInChI=1S/C17H16ClN3O5/c1-9-7-13(21-26-9)20-16(24)17(5-6-17)15(23)19-12-8-10(14(22)25-2)3-4-11(12)18/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyCRAIKVUHJCEPSA-UHFFFAOYSA-N
XLogP2.78
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982323
1-N-(2,4-dimethoxyphenyl)-1-N'-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1,1-dicarboxamide
CID 108983326
1-N-(4-acetylphenyl)-1-N'-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1,1-dicarboxamide
CID 108983456
methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108973530
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033
1-N'-(5-methyl-1,2-oxazol-3-yl)-1-N-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108983363
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100573422
1-N'-(2,6-difluorophenyl)-1-N-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1,1-dicarboxamide
CID 108983885
methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate
CID 52555670
methyl 4-chloro-3-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 110438531
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108983551) is methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)Nc3cc(C)on3)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is CRAIKVUHJCEPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-9-7-13(21-26-9)20-16(24)17(5-6-17)15(23)19-12-8-10(14(22)25-2)3-4-11(12)18/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)(H,20,21,24).
What are the key properties of methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 377.78 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108983551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).