1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

C16H19NO4 — CID 119354801

IUPAC1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N1CCC(C(=O)O)C1)C2
InChIInChI=1S/C16H19NO4/c1-9-5-12-7-14(21-13(12)6-10(9)2)15(18)17-4-3-11(8-17)16(19)20/h5-6,11,14H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyCQDRMZPKSDXCEW-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.54
Rot. Bonds2

About 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119354801) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119354801
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N1CCC(C(=O)O)C1)C2
InChIInChI=1S/C16H19NO4/c1-9-5-12-7-14(21-13(12)6-10(9)2)15(18)17-4-3-11(8-17)16(19)20/h5-6,11,14H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyCQDRMZPKSDXCEW-UHFFFAOYSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951053
[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 96561469
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168299
[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698351
5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165462903
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
1-(5-ethyloxolane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119353921
5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165462905
(2R)-2-cyclopropyl-2-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid
CID 124699351
1-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 102553850
1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031794
[(3S)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119934449

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 119354801) is 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid is Cc1cc2c(cc1C)OC(C(=O)N1CCC(C(=O)O)C1)C2.
What is the InChIKey of 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CQDRMZPKSDXCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9-5-12-7-14(21-13(12)6-10(9)2)15(18)17-4-3-11(8-17)16(19)20/h5-6,11,14H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).