(3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H21NO5 — CID 120682581

IUPAC(3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1Oc2ccccc2OC1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21NO5/c1-11-15(24-14-7-3-2-6-13(14)23-11)16(20)19-9-12-5-4-8-18(12,10-19)17(21)22/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,21,22)/t11?,12-,15?,18+/m0/s1
InChIKeyHJIOHHAWCRPOTK-NQYVQGGRSA-N
MW331.37 g/mol
LogP1.93
Rot. Bonds2

About (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682581) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682581
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1Oc2ccccc2OC1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21NO5/c1-11-15(24-14-7-3-2-6-13(14)23-11)16(20)19-9-12-5-4-8-18(12,10-19)17(21)22/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,21,22)/t11?,12-,15?,18+/m0/s1
InChIKeyHJIOHHAWCRPOTK-NQYVQGGRSA-N
XLogP1.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682581) is (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC1Oc2ccccc2OC1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is HJIOHHAWCRPOTK-NQYVQGGRSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-15(24-14-7-3-2-6-13(14)23-11)16(20)19-9-12-5-4-8-18(12,10-19)17(21)22/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,21,22)/t11?,12-,15?,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).