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

C16H27NO6 — CID 11782446

IUPACtert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-7-20-12(18)8-10-13-11(21-16(5,6)22-13)9-17(10)14(19)23-15(2,3)4/h10-11,13H,7-9H2,1-6H3/t10-,11-,13+/m1/s1
InChIKeyGHBWLBDNPJQDCB-WZRBSPASSA-N
MW329.39 g/mol
LogP2.08
Rot. Bonds3

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

tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11782446) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11782446
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-7-20-12(18)8-10-13-11(21-16(5,6)22-13)9-17(10)14(19)23-15(2,3)4/h10-11,13H,7-9H2,1-6H3/t10-,11-,13+/m1/s1
InChIKeyGHBWLBDNPJQDCB-WZRBSPASSA-N
XLogP2.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-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,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11782446) is tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is GHBWLBDNPJQDCB-WZRBSPASSA-N. The full InChI is InChI=1S/C16H27NO6/c1-7-20-12(18)8-10-13-11(21-16(5,6)22-13)9-17(10)14(19)23-15(2,3)4/h10-11,13H,7-9H2,1-6H3/t10-,11-,13+/m1/s1.
What are the key properties of tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6aR)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11782446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).