(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid

C18H21NO4 — CID 120980227

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2ccc3c(c2)CCO3)C[C@@H]1C1CC1
InChIInChI=1S/C18H21NO4/c20-17(8-11-1-4-16-13(7-11)5-6-23-16)19-9-14(12-2-3-12)15(10-19)18(21)22/h1,4,7,12,14-15H,2-3,5-6,8-10H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyZKXKYPMVHGHBKN-CABCVRRESA-N
MW315.37 g/mol
LogP1.73
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120980227) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120980227
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2ccc3c(c2)CCO3)C[C@@H]1C1CC1
InChIInChI=1S/C18H21NO4/c20-17(8-11-1-4-16-13(7-11)5-6-23-16)19-9-14(12-2-3-12)15(10-19)18(21)22/h1,4,7,12,14-15H,2-3,5-6,8-10H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyZKXKYPMVHGHBKN-CABCVRRESA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]morpholin-2-yl]acetic acid
CID 119247939
(2R)-4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]morpholine-2-carboxylic acid
CID 124963505
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 110801124
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropane-1-carboxylic acid
CID 116927075
2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212655
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
CID 81008337
1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid
CID 155957113

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120980227) is (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)Cc2ccc3c(c2)CCO3)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZKXKYPMVHGHBKN-CABCVRRESA-N. The full InChI is InChI=1S/C18H21NO4/c20-17(8-11-1-4-16-13(7-11)5-6-23-16)19-9-14(12-2-3-12)15(10-19)18(21)22/h1,4,7,12,14-15H,2-3,5-6,8-10H2,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120980227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).