[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H15Cl2NO3 — CID 3634157

IUPAC[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)NCc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C14H15Cl2NO3/c1-13(9-14(13,15)16)12(19)20-8-11(18)17-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyBJYPCGKCUAFMAF-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.43
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 3634157) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID3634157
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)NCc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C14H15Cl2NO3/c1-13(9-14(13,15)16)12(19)20-8-11(18)17-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyBJYPCGKCUAFMAF-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.43
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-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 3634157) is [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)NCc2ccccc2)CC1(Cl)Cl.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is BJYPCGKCUAFMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-13(9-14(13,15)16)12(19)20-8-11(18)17-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 3634157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).