(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H19NO5 — CID 69425783

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2NC[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H19NO5/c1-23-13-5-2-11(3-6-13)18-17(19(21)22)14(9-20-18)12-4-7-15-16(8-12)25-10-24-15/h2-8,14,17-18,20H,9-10H2,1H3,(H,21,22)/t14-,17-,18-/m1/s1
InChIKeyHFVGLKKGOGWRCV-ZTFGCOKTSA-N
MW341.36 g/mol
LogP2.55
Rot. Bonds4

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 69425783) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID69425783
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2NC[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H19NO5/c1-23-13-5-2-11(3-6-13)18-17(19(21)22)14(9-20-18)12-4-7-15-16(8-12)25-10-24-15/h2-8,14,17-18,20H,9-10H2,1H3,(H,21,22)/t14-,17-,18-/m1/s1
InChIKeyHFVGLKKGOGWRCV-ZTFGCOKTSA-N
XLogP2.55
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 69425783) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@H]2NC[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HFVGLKKGOGWRCV-ZTFGCOKTSA-N. The full InChI is InChI=1S/C19H19NO5/c1-23-13-5-2-11(3-6-13)18-17(19(21)22)14(9-20-18)12-4-7-15-16(8-12)25-10-24-15/h2-8,14,17-18,20H,9-10H2,1H3,(H,21,22)/t14-,17-,18-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69425783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).