1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

C22H22N2O6 — CID 2914763

IUPAC1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NC(Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C22H22N2O6/c25-20(15-5-2-1-3-6-15)23-16(21(26)24-10-4-7-17(24)22(27)28)11-14-8-9-18-19(12-14)30-13-29-18/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13H2,(H,23,25)(H,27,28)
InChIKeyVKWBFVCJTYULKJ-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.83
Rot. Bonds6

About 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 2914763) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID2914763
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NC(Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C22H22N2O6/c25-20(15-5-2-1-3-6-15)23-16(21(26)24-10-4-7-17(24)22(27)28)11-14-8-9-18-19(12-14)30-13-29-18/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13H2,(H,23,25)(H,27,28)
InChIKeyVKWBFVCJTYULKJ-UHFFFAOYSA-N
XLogP1.83
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 2914763) is 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VKWBFVCJTYULKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c25-20(15-5-2-1-3-6-15)23-16(21(26)24-10-4-7-17(24)22(27)28)11-14-8-9-18-19(12-14)30-13-29-18/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13H2,(H,23,25)(H,27,28).
What are the key properties of 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2914763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).