(3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

C17H23NO5 — CID 72872006

IUPAC(3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cc3c(cc2OC)OCO3)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO5/c1-3-4-11-7-18(9-13(11)17(19)20)8-12-5-15-16(23-10-22-15)6-14(12)21-2/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,13-/m1/s1
InChIKeyHOXBPSJUIAKBSS-DGCLKSJQSA-N
MW321.37 g/mol
LogP2.36
Rot. Bonds6

About (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72872006) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72872006
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cc3c(cc2OC)OCO3)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO5/c1-3-4-11-7-18(9-13(11)17(19)20)8-12-5-15-16(23-10-22-15)6-14(12)21-2/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,13-/m1/s1
InChIKeyHOXBPSJUIAKBSS-DGCLKSJQSA-N
XLogP2.36
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid (CID 72872006) is (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(Cc2cc3c(cc2OC)OCO3)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is HOXBPSJUIAKBSS-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-4-11-7-18(9-13(11)17(19)20)8-12-5-15-16(23-10-22-15)6-14(12)21-2/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72872006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).