1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C17H23NO3 — CID 106984704

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(Cc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C17H23NO3/c1-12(2)17(16(19)20)6-7-18(11-17)10-13-3-4-15-14(9-13)5-8-21-15/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,20)
InChIKeySNEMREISNBLPGW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.55
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984704) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984704
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(Cc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C17H23NO3/c1-12(2)17(16(19)20)6-7-18(11-17)10-13-3-4-15-14(9-13)5-8-21-15/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,20)
InChIKeySNEMREISNBLPGW-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984298
1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984789
(5S,9R)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-2-azaspiro[4.4]nonane-9-carboxamide
CID 98897341
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-2-azaspiro[4.4]nonane-9-carboxamide
CID 131643082
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane
CID 122139654
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
(2S)-N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125175405

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984704) is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(Cc2ccc3c(c2)CCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SNEMREISNBLPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)17(16(19)20)6-7-18(11-17)10-13-3-4-15-14(9-13)5-8-21-15/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).