tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C20H35NO6 — CID 118446207

IUPACtert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2C(CC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO6/c1-10-12-15-16(26-20(8,9)25-15)13(11-14(22)24-18(2,3)4)21(12)17(23)27-19(5,6)7/h12-13,15-16H,10-11H2,1-9H3/t12-,13?,15-,16+/m1/s1
InChIKeySDJQFBVNINLBFD-WPXLMEDKSA-N
MW385.50 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 118446207) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID118446207
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Nametert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2C(CC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO6/c1-10-12-15-16(26-20(8,9)25-15)13(11-14(22)24-18(2,3)4)21(12)17(23)27-19(5,6)7/h12-13,15-16H,10-11H2,1-9H3/t12-,13?,15-,16+/m1/s1
InChIKeySDJQFBVNINLBFD-WPXLMEDKSA-N
XLogP3.64
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[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,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 118446207) is tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2C(CC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is SDJQFBVNINLBFD-WPXLMEDKSA-N. The full InChI is InChI=1S/C20H35NO6/c1-10-12-15-16(26-20(8,9)25-15)13(11-14(22)24-18(2,3)4)21(12)17(23)27-19(5,6)7/h12-13,15-16H,10-11H2,1-9H3/t12-,13?,15-,16+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aR)-6-ethyl-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118446207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).