(3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

C20H40N2O — CID 139475383

IUPAC(3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)COCCCN1C[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1
InChIInChI=1S/C20H40N2O/c1-17(2,3)16-23-11-9-10-21-12-19(7)14-22(18(4,5)6)15-20(19,8)13-21/h9-16H2,1-8H3/t19-,20+
InChIKeyMVFCKTNFXBYZCA-BGYRXZFFSA-N
MW324.55 g/mol
LogP3.88
Rot. Bonds5

About (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 139475383) has the molecular formula C20H40N2O and a molecular weight of 324.55 g/mol. Its IUPAC name is (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID139475383
Molecular FormulaC20H40N2O
Molecular Weight324.55 g/mol
Exact Mass324.31
IUPAC Name(3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)COCCCN1C[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1
InChIInChI=1S/C20H40N2O/c1-17(2,3)16-23-11-9-10-21-12-19(7)14-22(18(4,5)6)15-20(19,8)13-21/h9-16H2,1-8H3/t19-,20+
InChIKeyMVFCKTNFXBYZCA-BGYRXZFFSA-N
XLogP3.88
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 139475383) is (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is CC(C)(C)COCCCN1C[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1.
What is the InChIKey of (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is MVFCKTNFXBYZCA-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H40N2O/c1-17(2,3)16-23-11-9-10-21-12-19(7)14-22(18(4,5)6)15-20(19,8)13-21/h9-16H2,1-8H3/t19-,20+.
What are the key properties of (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 324.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-tert-butyl-2-[3-(2,2-dimethylpropoxy)propyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 139475383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).