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

C14H25NO4 — CID 59704646

IUPACtert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-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]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-7-9-11-10(17-14(5,6)18-11)8-15(9)12(16)19-13(2,3)4/h9-11H,7-8H2,1-6H3/t9-,10+,11-/m1/s1
InChIKeyUZJIPICPQHCQCH-OUAUKWLOSA-N
MW271.36 g/mol
LogP2.54
Rot. Bonds1

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

tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 59704646) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID59704646
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-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]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-7-9-11-10(17-14(5,6)18-11)8-15(9)12(16)19-13(2,3)4/h9-11H,7-8H2,1-6H3/t9-,10+,11-/m1/s1
InChIKeyUZJIPICPQHCQCH-OUAUKWLOSA-N
XLogP2.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 59704646) is tert-butyl (3aR,4R,6aS)-4-ethyl-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 (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-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]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is UZJIPICPQHCQCH-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-9-11-10(17-14(5,6)18-11)8-15(9)12(16)19-13(2,3)4/h9-11H,7-8H2,1-6H3/t9-,10+,11-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 59704646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).