[2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C17H21Cl2NO3 — CID 4169272

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C17H21Cl2NO3/c1-15(2,3)11-5-7-12(8-6-11)20-13(21)9-23-14(22)16(4)10-17(16,18)19/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKeyOQEGJAICHURFGI-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.05
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 4169272) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID4169272
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C17H21Cl2NO3/c1-15(2,3)11-5-7-12(8-6-11)20-13(21)9-23-14(22)16(4)10-17(16,18)19/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKeyOQEGJAICHURFGI-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 4169272) is [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC(C)(C)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is OQEGJAICHURFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-15(2,3)11-5-7-12(8-6-11)20-13(21)9-23-14(22)16(4)10-17(16,18)19/h5-8H,9-10H2,1-4H3,(H,20,21).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 358.27 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 4169272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).