1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine

C13H27N — CID 172515405

IUPAC1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine
SMILES[2H]C([2H])(C1CCCN1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27N/c1-12(2,3)10-11-8-7-9-14(11)13(4,5)6/h11H,7-10H2,1-6H3/i10D2
InChIKeyKILGQVYIGJSSBL-KBMKNGFXSA-N
MW199.38 g/mol
LogP3.69
Rot. Bonds1

About 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine

1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine (PubChem CID 172515405) has the molecular formula C13H27N and a molecular weight of 199.38 g/mol. Its IUPAC name is 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine
PubChem CID172515405
Molecular FormulaC13H27N
Molecular Weight199.38 g/mol
Exact Mass199.23
IUPAC Name1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine
SMILES[2H]C([2H])(C1CCCN1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27N/c1-12(2,3)10-11-8-7-9-14(11)13(4,5)6/h11H,7-10H2,1-6H3/i10D2
InChIKeyKILGQVYIGJSSBL-KBMKNGFXSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine?
The IUPAC name of 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine (CID 172515405) is 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine.
What is the SMILES notation for 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine?
The canonical SMILES for 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine is [2H]C([2H])(C1CCCN1C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine?
The InChIKey is KILGQVYIGJSSBL-KBMKNGFXSA-N. The full InChI is InChI=1S/C13H27N/c1-12(2,3)10-11-8-7-9-14(11)13(4,5)6/h11H,7-10H2,1-6H3/i10D2.
What are the key properties of 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine?
1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine has a molecular weight of 199.38 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1,1-dideuterio-2,2-dimethylpropyl)pyrrolidine is sourced from PubChem (CID 172515405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).