methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate

C16H17Cl2NO5 — CID 7863945

IUPACmethyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c1
InChIInChI=1S/C16H17Cl2NO5/c1-9-4-5-10(13(21)23-3)6-11(9)19-12(20)7-24-14(22)15(2)8-16(15,17)18/h4-6H,7-8H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyKAVOLAXUJUDXMP-OAHLLOKOSA-N
MW374.22 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 7863945) has the molecular formula C16H17Cl2NO5 and a molecular weight of 374.22 g/mol. Its IUPAC name is methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID7863945
Molecular FormulaC16H17Cl2NO5
Molecular Weight374.22 g/mol
Exact Mass373.05
IUPAC Namemethyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c1
InChIInChI=1S/C16H17Cl2NO5/c1-9-4-5-10(13(21)23-3)6-11(9)19-12(20)7-24-14(22)15(2)8-16(15,17)18/h4-6H,7-8H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyKAVOLAXUJUDXMP-OAHLLOKOSA-N
XLogP2.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 4-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 9454627
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458908
methyl 4-methyl-3-[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]benzoate
CID 102610803
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2363515
[2-(2,5-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2363516
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864238
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619150
[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2349048
[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4204868
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2700939

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate (CID 7863945) is methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c1.
What is the InChIKey of methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is KAVOLAXUJUDXMP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17Cl2NO5/c1-9-4-5-10(13(21)23-3)6-11(9)19-12(20)7-24-14(22)15(2)8-16(15,17)18/h4-6H,7-8H2,1-3H3,(H,19,20)/t15-/m1/s1.
What are the key properties of methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 374.22 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7863945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).