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

C14H23NO5 — CID 11140663

IUPACtert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1CC=O
InChIInChI=1S/C14H23NO5/c1-13(2,3)20-12(17)15-8-10-11(9(15)6-7-16)19-14(4,5)18-10/h7,9-11H,6,8H2,1-5H3/t9-,10-,11+/m1/s1
InChIKeyKFLLNOAAZZZKLG-MXWKQRLJSA-N
MW285.34 g/mol
LogP1.71
Rot. Bonds2

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

tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11140663) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11140663
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1CC=O
InChIInChI=1S/C14H23NO5/c1-13(2,3)20-12(17)15-8-10-11(9(15)6-7-16)19-14(4,5)18-10/h7,9-11H,6,8H2,1-5H3/t9-,10-,11+/m1/s1
InChIKeyKFLLNOAAZZZKLG-MXWKQRLJSA-N
XLogP1.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11140663) is tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(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,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1CC=O.
What is the InChIKey of tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is KFLLNOAAZZZKLG-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H23NO5/c1-13(2,3)20-12(17)15-8-10-11(9(15)6-7-16)19-14(4,5)18-10/h7,9-11H,6,8H2,1-5H3/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6aR)-2,2-dimethyl-4-(2-oxoethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11140663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).