1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid

C15H15NO4 — CID 79363980

IUPAC1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H15NO4/c1-9-11(15(18)19)6-7-16(9)14(17)13-8-10-4-2-3-5-12(10)20-13/h2-5,8-9,11H,6-7H2,1H3,(H,18,19)
InChIKeyIASHMLZRJCOZID-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.37
Rot. Bonds2

About 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid

1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79363980) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79363980
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H15NO4/c1-9-11(15(18)19)6-7-16(9)14(17)13-8-10-4-2-3-5-12(10)20-13/h2-5,8-9,11H,6-7H2,1H3,(H,18,19)
InChIKeyIASHMLZRJCOZID-UHFFFAOYSA-N
XLogP2.37
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzofuran-2-yl-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787419
[(3aR,7R,7aR)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124788545
1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one
CID 172889664
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51896830
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 51896827
1-benzofuran-2-yl-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 36569223
1-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
1-benzofuran-2-yl-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methanone
CID 141120566
1-benzofuran-2-yl-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114683163
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-benzofuran-2-yl)methanone
CID 80504331
1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
CID 118580449
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79363980) is 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IASHMLZRJCOZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-9-11(15(18)19)6-7-16(9)14(17)13-8-10-4-2-3-5-12(10)20-13/h2-5,8-9,11H,6-7H2,1H3,(H,18,19).
What are the key properties of 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79363980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).