methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate

C18H21ClN2O4 — CID 108972083

IUPACmethyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C18H21ClN2O4/c1-25-15(22)12-5-6-13(19)14(11-12)20-16(23)18(7-8-18)17(24)21-9-3-2-4-10-21/h5-6,11H,2-4,7-10H2,1H3,(H,20,23)
InChIKeySKIXIACPHGWIIZ-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.86
Rot. Bonds4

About methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate

methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 108972083) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID108972083
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Namemethyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C18H21ClN2O4/c1-25-15(22)12-5-6-13(19)14(11-12)20-16(23)18(7-8-18)17(24)21-9-3-2-4-10-21/h5-6,11H,2-4,7-10H2,1H3,(H,20,23)
InChIKeySKIXIACPHGWIIZ-UHFFFAOYSA-N
XLogP2.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate 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

methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672
methyl 2-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972080
methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982323
methyl 4-chloro-3-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 110438531
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
N-(2,4-dichlorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971732
1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 108980503
1-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclopropane-1-carboxamide
CID 108980445
methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108973530
methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983551
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100573422
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate (CID 108972083) is methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is SKIXIACPHGWIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-25-15(22)12-5-6-13(19)14(11-12)20-16(23)18(7-8-18)17(24)21-9-3-2-4-10-21/h5-6,11H,2-4,7-10H2,1H3,(H,20,23).
What are the key properties of methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 364.83 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108972083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).