2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid

C14H19NO3 — CID 115467483

IUPAC2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C1CCCc2occc21
InChIInChI=1S/C14H19NO3/c1-9-10(14(16)17)5-7-15(9)12-3-2-4-13-11(12)6-8-18-13/h6,8-10,12H,2-5,7H2,1H3,(H,16,17)
InChIKeyOBMPTXXBSGDUJC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.45
Rot. Bonds2

About 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid

2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 115467483) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID115467483
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C1CCCc2occc21
InChIInChI=1S/C14H19NO3/c1-9-10(14(16)17)5-7-15(9)12-3-2-4-13-11(12)6-8-18-13/h6,8-10,12H,2-5,7H2,1H3,(H,16,17)
InChIKeyOBMPTXXBSGDUJC-UHFFFAOYSA-N
XLogP2.45
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid
CID 113315455
3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 113315450
1-(3,4-dihydro-2H-thiochromen-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383719
2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid
CID 83198998
4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115466808
ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran
CID 123540152
5-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-amine
CID 115466824
1-(2-hydroxycyclopentyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372128
1-cyclopropyl-2-methylpyrrolidine-3-carboxylic acid
CID 83816133
2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
CID 115467449
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672796
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid (CID 115467483) is 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C1CCCc2occc21.
What is the InChIKey of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is OBMPTXXBSGDUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-10(14(16)17)5-7-15(9)12-3-2-4-13-11(12)6-8-18-13/h6,8-10,12H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115467483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).