tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C14H23NO6 — CID 121340455

IUPACtert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC[C@@H]1C2OC(C)(C)O[C@@H]2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-13(2,3)21-12(17)15-8(7-18-6)9-10(11(15)16)20-14(4,5)19-9/h8-10H,7H2,1-6H3/t8-,9?,10+/m1/s1
InChIKeyQPCKJXIFFGYKAQ-FIBVVXLUSA-N
MW301.34 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 121340455) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID121340455
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Nametert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC[C@@H]1C2OC(C)(C)O[C@@H]2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-13(2,3)21-12(17)15-8(7-18-6)9-10(11(15)16)20-14(4,5)19-9/h8-10H,7H2,1-6H3/t8-,9?,10+/m1/s1
InChIKeyQPCKJXIFFGYKAQ-FIBVVXLUSA-N
XLogP1.30
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 121340455) is tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC[C@@H]1C2OC(C)(C)O[C@@H]2C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is QPCKJXIFFGYKAQ-FIBVVXLUSA-N. The full InChI is InChI=1S/C14H23NO6/c1-13(2,3)21-12(17)15-8(7-18-6)9-10(11(15)16)20-14(4,5)19-9/h8-10H,7H2,1-6H3/t8-,9?,10+/m1/s1.
What are the key properties of tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R)-6-(methoxymethyl)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 121340455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).