1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

C16H21NO4 — CID 65063975

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc2c(c1)OCCO2)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-11(17-6-5-16(2,10-17)15(18)19)12-3-4-13-14(9-12)21-8-7-20-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyWWJCULZPYDMJKG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.32
Rot. Bonds3

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65063975) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65063975
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc2c(c1)OCCO2)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-11(17-6-5-16(2,10-17)15(18)19)12-3-4-13-14(9-12)21-8-7-20-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyWWJCULZPYDMJKG-UHFFFAOYSA-N
XLogP2.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064030
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013245
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046198
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid
CID 65071687
3-methyl-1-(1-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 65068572
3-methyl-1-[1-(2-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063976
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064411
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
CID 97191408
1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-4-yl]ethanamine
CID 63595990
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65063975) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is CC(c1ccc2c(c1)OCCO2)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WWJCULZPYDMJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(17-6-5-16(2,10-17)15(18)19)12-3-4-13-14(9-12)21-8-7-20-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).