(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C16H26F3N3O — CID 137444438

IUPAC(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)N1CC2CCC(C1)N2C(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C16H26F3N3O/c1-15(2,3)21-9-12-4-5-13(10-21)22(12)14(23)20-7-6-11(8-20)16(17,18)19/h11-13H,4-10H2,1-3H3
InChIKeyJYGPLNWFOSYYKE-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.94
Rot. Bonds

About (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 137444438) has the molecular formula C16H26F3N3O and a molecular weight of 333.40 g/mol. Its IUPAC name is (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID137444438
Molecular FormulaC16H26F3N3O
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Name(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)N1CC2CCC(C1)N2C(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C16H26F3N3O/c1-15(2,3)21-9-12-4-5-13(10-21)22(12)14(23)20-7-6-11(8-20)16(17,18)19/h11-13H,4-10H2,1-3H3
InChIKeyJYGPLNWFOSYYKE-UHFFFAOYSA-N
XLogP2.94
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 137444438) is (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is CC(C)(C)N1CC2CCC(C1)N2C(=O)N1CCC(C(F)(F)F)C1.
What is the InChIKey of (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JYGPLNWFOSYYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O/c1-15(2,3)21-9-12-4-5-13(10-21)22(12)14(23)20-7-6-11(8-20)16(17,18)19/h11-13H,4-10H2,1-3H3.
What are the key properties of (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 333.40 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 137444438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).