tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C21H33N3O2 — CID 155683357

IUPACtert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(c3ccc(N)cc3)C(C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C21H33N3O2/c1-20(2,3)18-17-13-23(19(25)26-21(4,5)6)11-14(17)12-24(18)16-9-7-15(22)8-10-16/h7-10,14,17-18H,11-13,22H2,1-6H3/t14-,17+,18?/m0/s1
InChIKeyKRTRPFNSCKLMKI-ZGRMHCKUSA-N
MW359.51 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 155683357) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID155683357
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Nametert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(c3ccc(N)cc3)C(C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C21H33N3O2/c1-20(2,3)18-17-13-23(19(25)26-21(4,5)6)11-14(17)12-24(18)16-9-7-15(22)8-10-16/h7-10,14,17-18H,11-13,22H2,1-6H3/t14-,17+,18?/m0/s1
InChIKeyKRTRPFNSCKLMKI-ZGRMHCKUSA-N
XLogP3.99
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 155683357) is tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CN(c3ccc(N)cc3)C(C(C)(C)C)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is KRTRPFNSCKLMKI-ZGRMHCKUSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-20(2,3)18-17-13-23(19(25)26-21(4,5)6)11-14(17)12-24(18)16-9-7-15(22)8-10-16/h7-10,14,17-18H,11-13,22H2,1-6H3/t14-,17+,18?/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-(4-aminophenyl)-4-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 155683357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).