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

C14H15Cl2NO3 — CID 2389027

IUPAC[2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(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)/t13-/m0/s1
InChIKeyBJYPCGKCUAFMAF-ZDUSSCGKSA-N
MW316.18 g/mol
LogP2.43
Rot. Bonds5

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

[2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2389027) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2389027
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name[2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(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)/t13-/m0/s1
InChIKeyBJYPCGKCUAFMAF-ZDUSSCGKSA-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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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3634157
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454480
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-oxo-2-(2-phenylanilino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899306
[2-oxo-2-(2-phenylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899301
[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4204868
[2-(methylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319053
[2-(2-acetylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46790009
[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-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454632
N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2389027) is [2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCC(=O)NCc2ccccc2)CC1(Cl)Cl.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is BJYPCGKCUAFMAF-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(benzylamino)-2-oxoethyl] (1S)-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] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2389027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).