[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C20H19Cl2NO3 — CID 9454550

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C20H19Cl2NO3/c1-13(26-18(25)19(2)12-20(19,21)22)17(24)23-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,23,24)/t13-,19-/m0/s1
InChIKeyKOHFFWUAKILDIK-DJJJIMSYSA-N
MW392.28 g/mol
LogP4.81
Rot. Bonds5

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454550) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454550
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C20H19Cl2NO3/c1-13(26-18(25)19(2)12-20(19,21)22)17(24)23-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,23,24)/t13-,19-/m0/s1
InChIKeyKOHFFWUAKILDIK-DJJJIMSYSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.81
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

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454551
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2627422
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 18079013
[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
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454590
[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate
CID 42900719
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698882
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[1-acetyloxy-2-oxo-2-(2-phenylanilino)ethyl] acetate
CID 11500814
(2S)-2-acetamido-N-(2-phenylphenyl)propanamide
CID 95234854
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454550) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is KOHFFWUAKILDIK-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-13(26-18(25)19(2)12-20(19,21)22)17(24)23-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,23,24)/t13-,19-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).