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

C20H22N2O3 — CID 142122279

IUPAC(3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C(CCc2ccccn2)NCC1c1ccc2c(c1)CCO2
InChIInChI=1S/C20H22N2O3/c23-20(24)19-16(13-4-7-18-14(11-13)8-10-25-18)12-22-17(19)6-5-15-3-1-2-9-21-15/h1-4,7,9,11,16-17,19,22H,5-6,8,10,12H2,(H,23,24)/t16?,17?,19-/m1/s1
InChIKeyUHMPBXFKXZMJQU-FAFZWHIHSA-N
MW338.41 g/mol
LogP2.41
Rot. Bonds5

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

(3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 142122279) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID142122279
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C(CCc2ccccn2)NCC1c1ccc2c(c1)CCO2
InChIInChI=1S/C20H22N2O3/c23-20(24)19-16(13-4-7-18-14(11-13)8-10-25-18)12-22-17(19)6-5-15-3-1-2-9-21-15/h1-4,7,9,11,16-17,19,22H,5-6,8,10,12H2,(H,23,24)/t16?,17?,19-/m1/s1
InChIKeyUHMPBXFKXZMJQU-FAFZWHIHSA-N
XLogP2.41
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-benzyl-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 142120770
1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 20830046
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 20830276
(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 58848965
3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
CID 20870000
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 43810297
4-(2,3-dihydro-1-benzofuran-5-yl)-1-pyridin-2-ylbutan-2-one
CID 65444542
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(1-phenyl-2-pyridin-2-ylethyl)urea
CID 119043715
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1S)-1-phenyl-2-pyridin-2-ylethyl]urea
CID 124864179
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 60863461
1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-pyridin-2-ylethyl)urea
CID 2812851
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]urea
CID 86952310

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 142122279) is (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1C(CCc2ccccn2)NCC1c1ccc2c(c1)CCO2.
What is the InChIKey of (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UHMPBXFKXZMJQU-FAFZWHIHSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(24)19-16(13-4-7-18-14(11-13)8-10-25-18)12-22-17(19)6-5-15-3-1-2-9-21-15/h1-4,7,9,11,16-17,19,22H,5-6,8,10,12H2,(H,23,24)/t16?,17?,19-/m1/s1.
What are the key properties of (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?
(3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142122279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).