tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate

C23H32N2O5 — CID 123182587

IUPACtert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate
SMILESCC1Oc2cc3c(cc2O1)C(C)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)C3=O
InChIInChI=1S/C23H32N2O5/c1-14-17-12-19-20(29-15(2)28-19)13-18(17)21(26)25(14)11-8-16-6-9-24(10-7-16)22(27)30-23(3,4)5/h12-16H,6-11H2,1-5H3
InChIKeyIAKICRHQJKQRNN-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate (PubChem CID 123182587) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate
PubChem CID123182587
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nametert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate
SMILESCC1Oc2cc3c(cc2O1)C(C)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)C3=O
InChIInChI=1S/C23H32N2O5/c1-14-17-12-19-20(29-15(2)28-19)13-18(17)21(26)25(14)11-8-16-6-9-24(10-7-16)22(27)30-23(3,4)5/h12-16H,6-11H2,1-5H3
InChIKeyIAKICRHQJKQRNN-UHFFFAOYSA-N
XLogP4.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate (CID 123182587) is tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate is CC1Oc2cc3c(cc2O1)C(C)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)C3=O.
What is the InChIKey of tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is IAKICRHQJKQRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-14-17-12-19-20(29-15(2)28-19)13-18(17)21(26)25(14)11-8-16-6-9-24(10-7-16)22(27)30-23(3,4)5/h12-16H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123182587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).