[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H17Cl2NO3 — CID 2619062

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)cc1C
InChIInChI=1S/C15H17Cl2NO3/c1-9-4-5-11(6-10(9)2)18-12(19)7-21-13(20)14(3)8-15(14,16)17/h4-6H,7-8H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyLZSGMQSRPHRZOU-CQSZACIVSA-N
MW330.21 g/mol
LogP3.37
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2619062) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2619062
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)cc1C
InChIInChI=1S/C15H17Cl2NO3/c1-9-4-5-11(6-10(9)2)18-12(19)7-21-13(20)14(3)8-15(14,16)17/h4-6H,7-8H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyLZSGMQSRPHRZOU-CQSZACIVSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619183
[2-(3,4-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619060
[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2391720
[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667
[2-(4-chloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619175
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177
methyl 4-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 9454627
[2-(3-methoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619068
[2-(4-ethoxyanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619205
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2619062) is [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is LZSGMQSRPHRZOU-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-9-4-5-11(6-10(9)2)18-12(19)7-21-13(20)14(3)8-15(14,16)17/h4-6H,7-8H2,1-3H3,(H,18,19)/t14-/m1/s1.
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 330.21 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2619062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).