1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate

C25H34N2O7 — CID 55392769

IUPAC1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H34N2O7/c1-25(2,3)34-24(30)26-11-8-17(9-12-26)23(29)33-16-22(28)27-10-4-5-19(27)18-6-7-20-21(15-18)32-14-13-31-20/h6-7,15,17,19H,4-5,8-14,16H2,1-3H3
InChIKeyYINNRJNJJJRNRW-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.31
Rot. Bonds4

About 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate (PubChem CID 55392769) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate
PubChem CID55392769
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H34N2O7/c1-25(2,3)34-24(30)26-11-8-17(9-12-26)23(29)33-16-22(28)27-10-4-5-19(27)18-6-7-20-21(15-18)32-14-13-31-20/h6-7,15,17,19H,4-5,8-14,16H2,1-3H3
InChIKeyYINNRJNJJJRNRW-UHFFFAOYSA-N
XLogP3.31
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-chlorobenzoate
CID 55318850
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 55314184
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9346399
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55306600
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 55508997
2-(3,5-dichlorophenoxy)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55311835
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 55315724
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48702109
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate (CID 55392769) is 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The InChIKey is YINNRJNJJJRNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-25(2,3)34-24(30)26-11-8-17(9-12-26)23(29)33-16-22(28)27-10-4-5-19(27)18-6-7-20-21(15-18)32-14-13-31-20/h6-7,15,17,19H,4-5,8-14,16H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate has a molecular weight of 474.55 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 55392769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).