(3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid

C20H22NO4+ — CID 142121159

IUPAC(3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid
SMILESCCc1ccc(C2[NH2+]CC(c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H21NO4/c1-2-12-3-5-13(6-4-12)19-18(20(22)23)15(10-21-19)14-7-8-16-17(9-14)25-11-24-16/h3-9,15,18-19,21H,2,10-11H2,1H3,(H,22,23)/p+1/t15?,18-,19?/m1/s1
InChIKeyJTHMTAWZHIKMHS-ZCDLSOSASA-O
MW340.40 g/mol
LogP2.08
Rot. Bonds4

About (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid

(3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid (PubChem CID 142121159) has the molecular formula C20H22NO4+ and a molecular weight of 340.40 g/mol. Its IUPAC name is (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid
PubChem CID142121159
Molecular FormulaC20H22NO4+
Molecular Weight340.40 g/mol
Exact Mass340.15
IUPAC Name(3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid
SMILESCCc1ccc(C2[NH2+]CC(c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H21NO4/c1-2-12-3-5-13(6-4-12)19-18(20(22)23)15(10-21-19)14-7-8-16-17(9-14)25-11-24-16/h3-9,15,18-19,21H,2,10-11H2,1H3,(H,22,23)/p+1/t15?,18-,19?/m1/s1
InChIKeyJTHMTAWZHIKMHS-ZCDLSOSASA-O
XLogP2.08
TPSA72.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 22322490
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 87761423
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid
CID 69272892
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid?
The IUPAC name of (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid (CID 142121159) is (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid?
The canonical SMILES for (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid is CCc1ccc(C2[NH2+]CC(c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid?
The InChIKey is JTHMTAWZHIKMHS-ZCDLSOSASA-O. The full InChI is InChI=1S/C20H21NO4/c1-2-12-3-5-13(6-4-12)19-18(20(22)23)15(10-21-19)14-7-8-16-17(9-14)25-11-24-16/h3-9,15,18-19,21H,2,10-11H2,1H3,(H,22,23)/p+1/t15?,18-,19?/m1/s1.
What are the key properties of (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid?
(3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid is sourced from PubChem (CID 142121159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).