methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate

C21H20ClNO5 — CID 8589552

IUPACmethyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H20ClNO5/c1-27-19(25)15-4-2-14(3-5-15)12-23-18(24)13-28-20(26)21(10-11-21)16-6-8-17(22)9-7-16/h2-9H,10-13H2,1H3,(H,23,24)
InChIKeyATFAIZVRVFBUGG-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.02
Rot. Bonds7

About methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate

methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate (PubChem CID 8589552) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
PubChem CID8589552
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Namemethyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H20ClNO5/c1-27-19(25)15-4-2-14(3-5-15)12-23-18(24)13-28-20(26)21(10-11-21)16-6-8-17(22)9-7-16/h2-9H,10-13H2,1H3,(H,23,24)
InChIKeyATFAIZVRVFBUGG-UHFFFAOYSA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642302
[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354
methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353566
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7811663
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589546
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589539
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642318

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate (CID 8589552) is methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)C2(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate?
The InChIKey is ATFAIZVRVFBUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-27-19(25)15-4-2-14(3-5-15)12-23-18(24)13-28-20(26)21(10-11-21)16-6-8-17(22)9-7-16/h2-9H,10-13H2,1H3,(H,23,24).
What are the key properties of methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate has a molecular weight of 401.85 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 8589552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).