[1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate

C27H36N2O5 — CID 58198885

IUPAC[1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate
SMILESCC(=O)OC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC(C(=O)N2CCCC2)C1
InChIInChI=1S/C27H36N2O5/c1-19(30)33-26(16-21(17-26)25(31)29-11-2-3-12-29)22-7-8-24-20(15-22)18-32-27(34-24)9-13-28(14-10-27)23-5-4-6-23/h7-8,15,21,23H,2-6,9-14,16-18H2,1H3
InChIKeyHVSUYHFGGLMBHZ-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.73
Rot. Bonds4

About [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate

[1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate (PubChem CID 58198885) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate.

Molecular Properties

Compound Name[1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate
PubChem CID58198885
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name[1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate
SMILESCC(=O)OC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC(C(=O)N2CCCC2)C1
InChIInChI=1S/C27H36N2O5/c1-19(30)33-26(16-21(17-26)25(31)29-11-2-3-12-29)22-7-8-24-20(15-22)18-32-27(34-24)9-13-28(14-10-27)23-5-4-6-23/h7-8,15,21,23H,2-6,9-14,16-18H2,1H3
InChIKeyHVSUYHFGGLMBHZ-UHFFFAOYSA-N
XLogP3.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate?
The IUPAC name of [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate (CID 58198885) is [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate.
What is the SMILES notation for [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate?
The canonical SMILES for [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate is CC(=O)OC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC(C(=O)N2CCCC2)C1.
What is the InChIKey of [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate?
The InChIKey is HVSUYHFGGLMBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19(30)33-26(16-21(17-26)25(31)29-11-2-3-12-29)22-7-8-24-20(15-22)18-32-27(34-24)9-13-28(14-10-27)23-5-4-6-23/h7-8,15,21,23H,2-6,9-14,16-18H2,1H3.
What are the key properties of [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate?
[1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate has a molecular weight of 468.59 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate is sourced from PubChem (CID 58198885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).