ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate

C21H28ClN3O4 — CID 46947849

IUPACethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCC2)CC1
InChIInChI=1S/C21H28ClN3O4/c1-2-29-18(26)15-9-13-25(14-10-15)19(27)21(11-5-6-12-21)24-20(28)23-17-8-4-3-7-16(17)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H2,23,24,28)
InChIKeySDYPFDSXSXPQDM-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.58
Rot. Bonds5

About ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate (PubChem CID 46947849) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate
PubChem CID46947849
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Nameethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCC2)CC1
InChIInChI=1S/C21H28ClN3O4/c1-2-29-18(26)15-9-13-25(14-10-15)19(27)21(11-5-6-12-21)24-20(28)23-17-8-4-3-7-16(17)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H2,23,24,28)
InChIKeySDYPFDSXSXPQDM-UHFFFAOYSA-N
XLogP3.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate (CID 46947849) is ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCC2)CC1.
What is the InChIKey of ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate?
The InChIKey is SDYPFDSXSXPQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-2-29-18(26)15-9-13-25(14-10-15)19(27)21(11-5-6-12-21)24-20(28)23-17-8-4-3-7-16(17)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H2,23,24,28).
What are the key properties of ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-chlorophenyl)carbamoylamino]cyclopentanecarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46947849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).