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

C14H17NO4 — CID 117013245

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H17NO4/c1-14(13(16)17)4-5-15(9-14)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,4-7,9H2,1H3,(H,16,17)
InChIKeyGTFWKTOWGGHGSM-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.76
Rot. Bonds2

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 117013245) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID117013245
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H17NO4/c1-14(13(16)17)4-5-15(9-14)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,4-7,9H2,1H3,(H,16,17)
InChIKeyGTFWKTOWGGHGSM-UHFFFAOYSA-N
XLogP1.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148690
1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013215
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 155312513
1-(4-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165768
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-difluoropiperidine
CID 117007729
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carboxylic acid
CID 117008801
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022290
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid (CID 117013245) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GTFWKTOWGGHGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(13(16)17)4-5-15(9-14)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.76, 2 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-yl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117013245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).