1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid

C16H21NO4 — CID 83064368

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO4/c1-2-16(15(18)19)6-3-7-17(16)11-12-4-5-13-14(10-12)21-9-8-20-13/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,19)
InChIKeyOBTRBZHPNGFUSZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.29
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83064368) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83064368
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO4/c1-2-16(15(18)19)6-3-7-17(16)11-12-4-5-13-14(10-12)21-9-8-20-13/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,19)
InChIKeyOBTRBZHPNGFUSZ-UHFFFAOYSA-N
XLogP2.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079736
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 106889586
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexane-1-carboxylic acid
CID 95479031
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878
2-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080112
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064518
1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114382098
2-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080275

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83064368) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is OBTRBZHPNGFUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-16(15(18)19)6-3-7-17(16)11-12-4-5-13-14(10-12)21-9-8-20-13/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83064368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).