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

C14H19NO3 — CID 113315450

IUPAC3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C2CCCc3occc32)C1
InChIInChI=1S/C14H19NO3/c1-14(13(16)17)6-7-15(9-14)11-3-2-4-12-10(11)5-8-18-12/h5,8,11H,2-4,6-7,9H2,1H3,(H,16,17)
InChIKeyJXUZFYPTVMFRGL-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.45
Rot. Bonds2

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

3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 113315450) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID113315450
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C2CCCc3occc32)C1
InChIInChI=1S/C14H19NO3/c1-14(13(16)17)6-7-15(9-14)11-3-2-4-12-10(11)5-8-18-12/h5,8,11H,2-4,6-7,9H2,1H3,(H,16,17)
InChIKeyJXUZFYPTVMFRGL-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

3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxylic acid
CID 65069110
2-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]propanoic acid
CID 83198998
2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 115467483
(3R)-1-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-3-carboxylic acid
CID 129469360
1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid
CID 113315455
5-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-amine
CID 115466824
[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]methanamine
CID 113315271
3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid
CID 79951691
1-(5-hydroxy-4,5,6,7-tetrahydro-1-benzofuran-4-yl)ethanone
CID 130150891
4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 115466810
1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 60940744
2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
CID 115467449

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid (CID 113315450) is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C2CCCc3occc32)C1.
What is the InChIKey of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is JXUZFYPTVMFRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(13(16)17)6-7-15(9-14)11-3-2-4-12-10(11)5-8-18-12/h5,8,11H,2-4,6-7,9H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid?
3-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 3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113315450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).