propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate

C17H19Cl2NO5 — CID 9454501

IUPACpropan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C17H19Cl2NO5/c1-10(2)25-14(22)11-4-6-12(7-5-11)20-13(21)8-24-15(23)16(3)9-17(16,18)19/h4-7,10H,8-9H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyWXZMSVNKCFBELH-INIZCTEOSA-N
MW388.25 g/mol
LogP3.32
Rot. Bonds6

About propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate

propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate (PubChem CID 9454501) has the molecular formula C17H19Cl2NO5 and a molecular weight of 388.25 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
PubChem CID9454501
Molecular FormulaC17H19Cl2NO5
Molecular Weight388.25 g/mol
Exact Mass387.06
IUPAC Namepropan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C17H19Cl2NO5/c1-10(2)25-14(22)11-4-6-12(7-5-11)20-13(21)8-24-15(23)16(3)9-17(16,18)19/h4-7,10H,8-9H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyWXZMSVNKCFBELH-INIZCTEOSA-N
XLogP3.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.32
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

methyl 4-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 9454627
[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-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2391720
[2-(4-ethoxyanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619205
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3884342
[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-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454632
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619183
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate (CID 9454501) is propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate?
The InChIKey is WXZMSVNKCFBELH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19Cl2NO5/c1-10(2)25-14(22)11-4-6-12(7-5-11)20-13(21)8-24-15(23)16(3)9-17(16,18)19/h4-7,10H,8-9H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate?
propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate has a molecular weight of 388.25 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 9454501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).