tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate

C19H33NO4 — CID 154716121

IUPACtert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1OOC21CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H33NO4/c1-17(2,3)13-7-10-19(11-8-13)14-9-12-20(15(14)23-24-19)16(21)22-18(4,5)6/h13-15H,7-12H2,1-6H3/t13?,14-,15-,19?/m1/s1
InChIKeyNUWSRYUKUYARSM-YYHKSVKZSA-N
MW339.48 g/mol
LogP4.51
Rot. Bonds

About tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate

tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate (PubChem CID 154716121) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate
PubChem CID154716121
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nametert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1OOC21CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H33NO4/c1-17(2,3)13-7-10-19(11-8-13)14-9-12-20(15(14)23-24-19)16(21)22-18(4,5)6/h13-15H,7-12H2,1-6H3/t13?,14-,15-,19?/m1/s1
InChIKeyNUWSRYUKUYARSM-YYHKSVKZSA-N
XLogP4.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 90957269
Tert-butyl 3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 91440173
tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 163702385
Tert-butyl 3-(1-hydroxy-4,4-dimethylcyclohexyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165592184
Tert-butyl 3-(1-hydroxy-4-methylcyclohexyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165592186

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate (CID 154716121) is tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1OOC21CCC(C(C)(C)C)CC1.
What is the InChIKey of tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate?
The InChIKey is NUWSRYUKUYARSM-YYHKSVKZSA-N. The full InChI is InChI=1S/C19H33NO4/c1-17(2,3)13-7-10-19(11-8-13)14-9-12-20(15(14)23-24-19)16(21)22-18(4,5)6/h13-15H,7-12H2,1-6H3/t13?,14-,15-,19?/m1/s1.
What are the key properties of tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate?
tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate is sourced from PubChem (CID 154716121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).