ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate

C21H30ClN3O3 — CID 24638597

IUPACethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)NCC(c2ccccc2Cl)N2CCCC2)CC1
InChIInChI=1S/C21H30ClN3O3/c1-2-28-21(27)25-13-9-16(10-14-25)20(26)23-15-19(24-11-5-6-12-24)17-7-3-4-8-18(17)22/h3-4,7-8,16,19H,2,5-6,9-15H2,1H3,(H,23,26)
InChIKeyZYYJAECZASXGHO-UHFFFAOYSA-N
MW407.94 g/mol
LogP3.46
Rot. Bonds6

About ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate

ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 24638597) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID24638597
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Nameethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)NCC(c2ccccc2Cl)N2CCCC2)CC1
InChIInChI=1S/C21H30ClN3O3/c1-2-28-21(27)25-13-9-16(10-14-25)20(26)23-15-19(24-11-5-6-12-24)17-7-3-4-8-18(17)22/h3-4,7-8,16,19H,2,5-6,9-15H2,1H3,(H,23,26)
InChIKeyZYYJAECZASXGHO-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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(3S)-3-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
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N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
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tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
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ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
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N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(4-ethylphenoxy)acetamide
CID 35043337
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate (CID 24638597) is ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C(=O)NCC(c2ccccc2Cl)N2CCCC2)CC1.
What is the InChIKey of ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ZYYJAECZASXGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-2-28-21(27)25-13-9-16(10-14-25)20(26)23-15-19(24-11-5-6-12-24)17-7-3-4-8-18(17)22/h3-4,7-8,16,19H,2,5-6,9-15H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate?
ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 407.94 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 24638597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).