methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate

C13H15NO4 — CID 129463108

IUPACmethyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-16-13(15)10-6-14-5-9(10)8-2-3-11-12(4-8)18-7-17-11/h2-4,9-10,14H,5-7H2,1H3/t9-,10-/m0/s1
InChIKeyVOIMQQPMXXURLO-UWVGGRQHSA-N
MW249.27 g/mol
LogP0.89
Rot. Bonds2

About methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate

methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate (PubChem CID 129463108) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
PubChem CID129463108
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-16-13(15)10-6-14-5-9(10)8-2-3-11-12(4-8)18-7-17-11/h2-4,9-10,14H,5-7H2,1H3/t9-,10-/m0/s1
InChIKeyVOIMQQPMXXURLO-UWVGGRQHSA-N
XLogP0.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 67232915
methyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 119056927
methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 129463071
methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate
CID 53484902
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine
CID 129494013
methyl 4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylate
CID 121199335
methyl (3R,4S)-4-(5-methylfuran-2-yl)pyrrolidine-3-carboxylate
CID 129413869
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate (CID 129463108) is methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CNC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate?
The InChIKey is VOIMQQPMXXURLO-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-16-13(15)10-6-14-5-9(10)8-2-3-11-12(4-8)18-7-17-11/h2-4,9-10,14H,5-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate?
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 129463108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).