ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate

C19H24ClN3O4 — CID 18564487

IUPACethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C19H24ClN3O4/c1-2-27-18(25)13-4-3-9-22(11-13)19(26)21-15-10-17(24)23(12-15)16-7-5-14(20)6-8-16/h5-8,13,15H,2-4,9-12H2,1H3,(H,21,26)
InChIKeyQHTYFYZIFJVMKH-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.43
Rot. Bonds4

About ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate

ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate (PubChem CID 18564487) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
PubChem CID18564487
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Nameethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C19H24ClN3O4/c1-2-27-18(25)13-4-3-9-22(11-13)19(26)21-15-10-17(24)23(12-15)16-7-5-14(20)6-8-16/h5-8,13,15H,2-4,9-12H2,1H3,(H,21,26)
InChIKeyQHTYFYZIFJVMKH-UHFFFAOYSA-N
XLogP2.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate (CID 18564487) is ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is QHTYFYZIFJVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-2-27-18(25)13-4-3-9-22(11-13)19(26)21-15-10-17(24)23(12-15)16-7-5-14(20)6-8-16/h5-8,13,15H,2-4,9-12H2,1H3,(H,21,26).
What are the key properties of ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate?
ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 18564487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).