(2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid

C20H21NO3 — CID 142120770

IUPAC(2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1C(c2ccc3c(c2)CCO3)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c22-20(23)19-16(14-6-7-18-15(11-14)8-9-24-18)12-21-17(19)10-13-4-2-1-3-5-13/h1-7,11,16-17,19,21H,8-10,12H2,(H,22,23)/t16?,17-,19+/m0/s1
InChIKeyHCWGWUBDCUOECB-WFTITGEASA-N
MW323.39 g/mol
LogP2.62
Rot. Bonds4

About (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid

(2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 142120770) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID142120770
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1C(c2ccc3c(c2)CCO3)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c22-20(23)19-16(14-6-7-18-15(11-14)8-9-24-18)12-21-17(19)10-13-4-2-1-3-5-13/h1-7,11,16-17,19,21H,8-10,12H2,(H,22,23)/t16?,17-,19+/m0/s1
InChIKeyHCWGWUBDCUOECB-WFTITGEASA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 142122279
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 43810297
[4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-3-yl]methanol
CID 121199351
(3R,4R)-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-3-amine
CID 129493232
2-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,3-thiazolidine
CID 66244533
2-(2,3-dihydro-1-benzofuran-5-yl)-4-propylcyclohexane-1-carboxylic acid
CID 104545126
3-(2,3-dihydro-1-benzofuran-5-yl)-4-(fluoromethyl)pyrrolidine
CID 121199381
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropane-1-carboxylic acid
CID 116927075
3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
CID 116927154
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropan-1-amine
CID 43810363
4-(2,3-dihydro-1-benzofuran-6-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624016
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)azetidine;hydrochloride
CID 171196730

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (CID 142120770) is (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1C(c2ccc3c(c2)CCO3)CN[C@H]1Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is HCWGWUBDCUOECB-WFTITGEASA-N. The full InChI is InChI=1S/C20H21NO3/c22-20(23)19-16(14-6-7-18-15(11-14)8-9-24-18)12-21-17(19)10-13-4-2-1-3-5-13/h1-7,11,16-17,19,21H,8-10,12H2,(H,22,23)/t16?,17-,19+/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?
(2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142120770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).