ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate

C17H22ClN3O5 — CID 47040600

IUPACethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)CC1
InChIInChI=1S/C17H22ClN3O5/c1-3-26-17(24)21-8-6-11(7-9-21)19-16(23)20-12-4-5-14(18)13(10-12)15(22)25-2/h4-5,10-11H,3,6-9H2,1-2H3,(H2,19,20,23)
InChIKeyQETROOAPSIADOJ-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.87
Rot. Bonds4

About ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate

ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate (PubChem CID 47040600) has the molecular formula C17H22ClN3O5 and a molecular weight of 383.83 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
PubChem CID47040600
Molecular FormulaC17H22ClN3O5
Molecular Weight383.83 g/mol
Exact Mass383.12
IUPAC Nameethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)CC1
InChIInChI=1S/C17H22ClN3O5/c1-3-26-17(24)21-8-6-11(7-9-21)19-16(23)20-12-4-5-14(18)13(10-12)15(22)25-2/h4-5,10-11H,3,6-9H2,1-2H3,(H2,19,20,23)
InChIKeyQETROOAPSIADOJ-UHFFFAOYSA-N
XLogP2.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl 4-[(2,6-dichloro-4-pyridinyl)carbamoylamino]piperidine-1-carboxylate
CID 23876750
ethyl 4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 51082659
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
ethyl 4-[(3-iodophenyl)carbamoylamino]piperidine-1-carboxylate
CID 5146893
ethyl 4-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108865690
ethyl 4-[(4-oxochromen-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 72861714
ethyl 4-[(2-chloro-6-fluorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 108896619
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950255
ethyl 4-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531047

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate (CID 47040600) is ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)CC1.
What is the InChIKey of ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate?
The InChIKey is QETROOAPSIADOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O5/c1-3-26-17(24)21-8-6-11(7-9-21)19-16(23)20-12-4-5-14(18)13(10-12)15(22)25-2/h4-5,10-11H,3,6-9H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate?
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate has a molecular weight of 383.83 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 47040600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).