[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C22H22Cl2N2O4 — CID 40833872

IUPAC[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccccc1
InChIInChI=1S/C22H22Cl2N2O4/c1-14(15-8-4-3-5-9-15)25-19(28)16-10-6-7-11-17(16)26-18(27)12-30-20(29)21(2)13-22(21,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H,26,27)/t14-,21+/m0/s1
InChIKeyXJOYMUCAIMYOFB-LHSJRXKWSA-N
MW449.33 g/mol
LogP4.24
Rot. Bonds7

About [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 40833872) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID40833872
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccccc1
InChIInChI=1S/C22H22Cl2N2O4/c1-14(15-8-4-3-5-9-15)25-19(28)16-10-6-7-11-17(16)26-18(27)12-30-20(29)21(2)13-22(21,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H,26,27)/t14-,21+/m0/s1
InChIKeyXJOYMUCAIMYOFB-LHSJRXKWSA-N
XLogP4.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454637
[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4204868
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1-hydroxycyclohexane-1-carboxylate
CID 46696756
[2-(2-acetylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46790009
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] cyclopropanecarboxylate
CID 7863523
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2425213
cis-[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020412
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 42900841
[2-oxo-2-(2-phenylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899301
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2,6-dimethoxybenzoate
CID 42971973

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 40833872) is [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is XJOYMUCAIMYOFB-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-14(15-8-4-3-5-9-15)25-19(28)16-10-6-7-11-17(16)26-18(27)12-30-20(29)21(2)13-22(21,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H,26,27)/t14-,21+/m0/s1.
What are the key properties of [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 40833872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).