[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H17Cl2NO5 — CID 2619183

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1OC
InChIInChI=1S/C15H17Cl2NO5/c1-14(8-15(14,16)17)13(20)23-7-12(19)18-9-4-5-10(21-2)11(6-9)22-3/h4-6H,7-8H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyQUMOHNWZZICUSU-AWEZNQCLSA-N
MW362.21 g/mol
LogP2.77
Rot. Bonds6

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2619183) has the molecular formula C15H17Cl2NO5 and a molecular weight of 362.21 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2619183
Molecular FormulaC15H17Cl2NO5
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1OC
InChIInChI=1S/C15H17Cl2NO5/c1-14(8-15(14,16)17)13(20)23-7-12(19)18-9-4-5-10(21-2)11(6-9)22-3/h4-6H,7-8H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyQUMOHNWZZICUSU-AWEZNQCLSA-N
XLogP2.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619062
[2-(3,4-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619060
[2-(3-methoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619068
[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
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(4-ethoxyanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619205
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782633
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3884342
[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454632
(1S)-2,2-dichloro-N-(4-ethoxy-3-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
CID 39911745

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2619183) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is COc1ccc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is QUMOHNWZZICUSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17Cl2NO5/c1-14(8-15(14,16)17)13(20)23-7-12(19)18-9-4-5-10(21-2)11(6-9)22-3/h4-6H,7-8H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 362.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2619183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).