[(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate

C18H21NO6 — CID 11727731

IUPAC[(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)CCc1cc2c(cc1CN1C[C@@H](OC(C)=O)CC1=O)OCO2
InChIInChI=1S/C18H21NO6/c1-11(20)3-4-13-5-16-17(24-10-23-16)6-14(13)8-19-9-15(7-18(19)22)25-12(2)21/h5-6,15H,3-4,7-10H2,1-2H3/t15-/m0/s1
InChIKeyLMEPWXKOHAZJDQ-HNNXBMFYSA-N
MW347.37 g/mol
LogP1.60
Rot. Bonds6

About [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate

[(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate (PubChem CID 11727731) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate
PubChem CID11727731
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name[(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)CCc1cc2c(cc1CN1C[C@@H](OC(C)=O)CC1=O)OCO2
InChIInChI=1S/C18H21NO6/c1-11(20)3-4-13-5-16-17(24-10-23-16)6-14(13)8-19-9-15(7-18(19)22)25-12(2)21/h5-6,15H,3-4,7-10H2,1-2H3/t15-/m0/s1
InChIKeyLMEPWXKOHAZJDQ-HNNXBMFYSA-N
XLogP1.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate (CID 11727731) is [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate is CC(=O)CCc1cc2c(cc1CN1C[C@@H](OC(C)=O)CC1=O)OCO2.
What is the InChIKey of [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate?
The InChIKey is LMEPWXKOHAZJDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-11(20)3-4-13-5-16-17(24-10-23-16)6-14(13)8-19-9-15(7-18(19)22)25-12(2)21/h5-6,15H,3-4,7-10H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate?
[(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate has a molecular weight of 347.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-oxo-1-[[6-(3-oxobutyl)-1,3-benzodioxol-5-yl]methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 11727731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).