1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

C16H19NO3 — CID 65063666

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(C)c2cc3ccccc3o2)CC1C(=O)O
InChIInChI=1S/C16H19NO3/c1-10-8-17(9-13(10)16(18)19)11(2)15-7-12-5-3-4-6-14(12)20-15/h3-7,10-11,13H,8-9H2,1-2H3,(H,18,19)
InChIKeyIFZJOSWVKUBBNV-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.15
Rot. Bonds3

About 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 65063666) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID65063666
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(C)c2cc3ccccc3o2)CC1C(=O)O
InChIInChI=1S/C16H19NO3/c1-10-8-17(9-13(10)16(18)19)11(2)15-7-12-5-3-4-6-14(12)20-15/h3-7,10-11,13H,8-9H2,1-2H3,(H,18,19)
InChIKeyIFZJOSWVKUBBNV-UHFFFAOYSA-N
XLogP3.15
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[1-(1-benzofuran-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79609925
1-[1-[1-(1-benzofuran-2-yl)ethyl]azetidin-3-yl]piperazine
CID 66201644
1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063566
1-[1-(1-benzofuran-2-yl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 65068817
2-[1-(1-benzofuran-2-yl)ethyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182373
1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011259
(3S)-N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 97023553
2-(1-benzofuran-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119578543
4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063045
N-[1-(1-benzofuran-2-yl)ethyl]-3-methylpyrrolidine-2-carboxamide
CID 102778029
1-benzofuran-2-yl-(2-methylcyclopentyl)methanol
CID 107192946
N-[1-(1-benzofuran-2-yl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110013757

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 65063666) is 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(C)c2cc3ccccc3o2)CC1C(=O)O.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IFZJOSWVKUBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-8-17(9-13(10)16(18)19)11(2)15-7-12-5-3-4-6-14(12)20-15/h3-7,10-11,13H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).