tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate

C20H25Cl2NO3 — CID 76685501

IUPACtert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(c3ccc(Cl)c(Cl)c3)CCCC2)C1=O
InChIInChI=1S/C20H25Cl2NO3/c1-19(2,3)26-18(25)23-11-8-14(17(23)24)20(9-4-5-10-20)13-6-7-15(21)16(22)12-13/h6-7,12,14H,4-5,8-11H2,1-3H3
InChIKeyAYDYXXCSJLAOTK-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.59
Rot. Bonds2

About tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 76685501) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID76685501
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Nametert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(c3ccc(Cl)c(Cl)c3)CCCC2)C1=O
InChIInChI=1S/C20H25Cl2NO3/c1-19(2,3)26-18(25)23-11-8-14(17(23)24)20(9-4-5-10-20)13-6-7-15(21)16(22)12-13/h6-7,12,14H,4-5,8-11H2,1-3H3
InChIKeyAYDYXXCSJLAOTK-UHFFFAOYSA-N
XLogP5.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate (CID 76685501) is tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2(c3ccc(Cl)c(Cl)c3)CCCC2)C1=O.
What is the InChIKey of tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is AYDYXXCSJLAOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO3/c1-19(2,3)26-18(25)23-11-8-14(17(23)24)20(9-4-5-10-20)13-6-7-15(21)16(22)12-13/h6-7,12,14H,4-5,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 398.33 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 76685501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).