[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C22H23NO7 — CID 9201296

IUPAC[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)COC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H23NO7/c1-26-15-6-8-18(27-2)16(11-15)17-4-3-9-23(17)21(24)12-28-22(25)14-5-7-19-20(10-14)30-13-29-19/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m0/s1
InChIKeyOSEFNLJLVKILIL-KRWDZBQOSA-N
MW413.43 g/mol
LogP2.95
Rot. Bonds6

About [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 9201296) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID9201296
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)COC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H23NO7/c1-26-15-6-8-18(27-2)16(11-15)17-4-3-9-23(17)21(24)12-28-22(25)14-5-7-19-20(10-14)30-13-29-19/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m0/s1
InChIKeyOSEFNLJLVKILIL-KRWDZBQOSA-N
XLogP2.95
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 56549327
methyl 3-bromo-4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 55562063
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8809493
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199739
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556660
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847120
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847124
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013679

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 9201296) is [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is COc1ccc(OC)c([C@@H]2CCCN2C(=O)COC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is OSEFNLJLVKILIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23NO7/c1-26-15-6-8-18(27-2)16(11-15)17-4-3-9-23(17)21(24)12-28-22(25)14-5-7-19-20(10-14)30-13-29-19/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 9201296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).