(2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid

C14H15NO6 — CID 153347142

IUPAC(2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Cc2ccc3c(c2)OCO3)CN1C(=O)O
InChIInChI=1S/C14H15NO6/c16-13(17)10-4-9(6-15(10)14(18)19)3-8-1-2-11-12(5-8)21-7-20-11/h1-2,5,9-10H,3-4,6-7H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyBJCZSBDKPUQIPQ-ZJUUUORDSA-N
MW293.28 g/mol
LogP1.41
Rot. Bonds3

About (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 153347142) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid
PubChem CID153347142
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name(2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Cc2ccc3c(c2)OCO3)CN1C(=O)O
InChIInChI=1S/C14H15NO6/c16-13(17)10-4-9(6-15(10)14(18)19)3-8-1-2-11-12(5-8)21-7-20-11/h1-2,5,9-10H,3-4,6-7H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyBJCZSBDKPUQIPQ-ZJUUUORDSA-N
XLogP1.41
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid (CID 153347142) is (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C[C@@H](Cc2ccc3c(c2)OCO3)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is BJCZSBDKPUQIPQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H15NO6/c16-13(17)10-4-9(6-15(10)14(18)19)3-8-1-2-11-12(5-8)21-7-20-11/h1-2,5,9-10H,3-4,6-7H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 153347142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).