(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid

C21H31NO4 — CID 69272892

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid
SMILESCCCC(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC
InChIInChI=1S/C21H31NO4/c1-5-9-21(3,4)11-16-19(20(23)24)15(12-22(16)6-2)14-7-8-17-18(10-14)26-13-25-17/h7-8,10,15-16,19H,5-6,9,11-13H2,1-4H3,(H,23,24)/t15-,16+,19-/m1/s1
InChIKeyBVGWPYYYSNIHSL-JTDSTZFVSA-N
MW361.48 g/mol
LogP4.12
Rot. Bonds7

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid (PubChem CID 69272892) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid
PubChem CID69272892
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid
SMILESCCCC(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC
InChIInChI=1S/C21H31NO4/c1-5-9-21(3,4)11-16-19(20(23)24)15(12-22(16)6-2)14-7-8-17-18(10-14)26-13-25-17/h7-8,10,15-16,19H,5-6,9,11-13H2,1-4H3,(H,23,24)/t15-,16+,19-/m1/s1
InChIKeyBVGWPYYYSNIHSL-JTDSTZFVSA-N
XLogP4.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
CID 54396762
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
CID 10311829
1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
CID 20830103
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid
CID 10554273
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(2S,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58848696
(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54343304
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
CID 58849148
4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 22612929
(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
CID 91003862
3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
CID 54461376
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 87761423

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid (CID 69272892) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid is CCCC(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is BVGWPYYYSNIHSL-JTDSTZFVSA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-9-21(3,4)11-16-19(20(23)24)15(12-22(16)6-2)14-7-8-17-18(10-14)26-13-25-17/h7-8,10,15-16,19H,5-6,9,11-13H2,1-4H3,(H,23,24)/t15-,16+,19-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 361.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69272892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).