2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate

C20H27Cl2N3O3 — CID 86784110

IUPAC2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C20H27Cl2N3O3/c1-13(2)12-28-20(27)24-8-5-14(6-9-24)23-18-7-10-25(19(18)26)15-3-4-16(21)17(22)11-15/h3-4,11,13-14,18,23H,5-10,12H2,1-2H3
InChIKeyVXGCKYASIGVDRB-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.95
Rot. Bonds5

About 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate

2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 86784110) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate
PubChem CID86784110
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C20H27Cl2N3O3/c1-13(2)12-28-20(27)24-8-5-14(6-9-24)23-18-7-10-25(19(18)26)15-3-4-16(21)17(22)11-15/h3-4,11,13-14,18,23H,5-10,12H2,1-2H3
InChIKeyVXGCKYASIGVDRB-UHFFFAOYSA-N
XLogP3.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate (CID 86784110) is 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is VXGCKYASIGVDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O3/c1-13(2)12-28-20(27)24-8-5-14(6-9-24)23-18-7-10-25(19(18)26)15-3-4-16(21)17(22)11-15/h3-4,11,13-14,18,23H,5-10,12H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate?
2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 428.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86784110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).