2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid

C13H21NO6 — CID 14103121

IUPAC2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2OC(C)(C)OC2C1C(=O)O
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-6-7-9(8(14)10(15)16)19-13(4,5)18-7/h7-9H,6H2,1-5H3,(H,15,16)
InChIKeyFRDGVQODRPFOOR-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.21
Rot. Bonds1

About 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid

2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid (PubChem CID 14103121) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
PubChem CID14103121
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2OC(C)(C)OC2C1C(=O)O
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-6-7-9(8(14)10(15)16)19-13(4,5)18-7/h7-9H,6H2,1-5H3,(H,15,16)
InChIKeyFRDGVQODRPFOOR-UHFFFAOYSA-N
XLogP1.21
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid (CID 14103121) is 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC2OC(C)(C)OC2C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The InChIKey is FRDGVQODRPFOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-6-7-9(8(14)10(15)16)19-13(4,5)18-7/h7-9H,6H2,1-5H3,(H,15,16).
What are the key properties of 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid is sourced from PubChem (CID 14103121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).