tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate

C22H28F2N2O5 — CID 78357944

IUPACtert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate
SMILESCOC(=O)C1(N2CC(c3cc(F)cc(F)c3)N(C(=O)OC(C)(C)C)CC2=O)CCCC1
InChIInChI=1S/C22H28F2N2O5/c1-21(2,3)31-20(29)25-13-18(27)26(22(19(28)30-4)7-5-6-8-22)12-17(25)14-9-15(23)11-16(24)10-14/h9-11,17H,5-8,12-13H2,1-4H3
InChIKeyWKEPYHBEQGCEFL-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate

tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate (PubChem CID 78357944) has the molecular formula C22H28F2N2O5 and a molecular weight of 438.47 g/mol. Its IUPAC name is tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate
PubChem CID78357944
Molecular FormulaC22H28F2N2O5
Molecular Weight438.47 g/mol
Exact Mass438.20
IUPAC Nametert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate
SMILESCOC(=O)C1(N2CC(c3cc(F)cc(F)c3)N(C(=O)OC(C)(C)C)CC2=O)CCCC1
InChIInChI=1S/C22H28F2N2O5/c1-21(2,3)31-20(29)25-13-18(27)26(22(19(28)30-4)7-5-6-8-22)12-17(25)14-9-15(23)11-16(24)10-14/h9-11,17H,5-8,12-13H2,1-4H3
InChIKeyWKEPYHBEQGCEFL-UHFFFAOYSA-N
XLogP3.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate (CID 78357944) is tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate is COC(=O)C1(N2CC(c3cc(F)cc(F)c3)N(C(=O)OC(C)(C)C)CC2=O)CCCC1.
What is the InChIKey of tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate?
The InChIKey is WKEPYHBEQGCEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O5/c1-21(2,3)31-20(29)25-13-18(27)26(22(19(28)30-4)7-5-6-8-22)12-17(25)14-9-15(23)11-16(24)10-14/h9-11,17H,5-8,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate?
tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 78357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).