(3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

C14H28N2 — CID 118531456

IUPAC(3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCN1CC[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1
InChIInChI=1S/C14H28N2/c1-12(2,3)16-10-13(4)7-8-15(6)9-14(13,5)11-16/h7-11H2,1-6H3/t13-,14+/m0/s1
InChIKeyBKRCJCHREBFOBN-UONOGXRCSA-N
MW224.39 g/mol
LogP2.45
Rot. Bonds

About (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

(3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 118531456) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID118531456
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name(3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCN1CC[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1
InChIInChI=1S/C14H28N2/c1-12(2,3)16-10-13(4)7-8-15(6)9-14(13,5)11-16/h7-11H2,1-6H3/t13-,14+/m0/s1
InChIKeyBKRCJCHREBFOBN-UONOGXRCSA-N
XLogP2.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (CID 118531456) is (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is CN1CC[C@@]2(C)CN(C(C)(C)C)C[C@@]2(C)C1.
What is the InChIKey of (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is BKRCJCHREBFOBN-UONOGXRCSA-N. The full InChI is InChI=1S/C14H28N2/c1-12(2,3)16-10-13(4)7-8-15(6)9-14(13,5)11-16/h7-11H2,1-6H3/t13-,14+/m0/s1.
What are the key properties of (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
(3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 224.39 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-tert-butyl-3a,5,7a-trimethyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 118531456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).