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

C12H19F3N4O — CID 162614658

IUPAC(3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESNN1CC2CCC(C1)N2C(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N4O/c13-12(14,15)8-3-4-17(5-8)11(20)19-9-1-2-10(19)7-18(16)6-9/h8-10H,1-7,16H2
InChIKeyDLQJTEODNHSTSN-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.01
Rot. Bonds

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

(3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 162614658) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID162614658
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name(3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESNN1CC2CCC(C1)N2C(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N4O/c13-12(14,15)8-3-4-17(5-8)11(20)19-9-1-2-10(19)7-18(16)6-9/h8-10H,1-7,16H2
InChIKeyDLQJTEODNHSTSN-UHFFFAOYSA-N
XLogP1.01
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 129269838
[3-(Methylamino)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 129269839
3,8-Diazabicyclo[3.2.1]octan-8-yl-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 129270141
(3-Tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 137444438
(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 145770813
3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 154662980

Frequently Asked Questions

What is the IUPAC name of (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 162614658) is (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is NN1CC2CCC(C1)N2C(=O)N1CCC(C(F)(F)F)C1.
What is the InChIKey of (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DLQJTEODNHSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c13-12(14,15)8-3-4-17(5-8)11(20)19-9-1-2-10(19)7-18(16)6-9/h8-10H,1-7,16H2.
What are the key properties of (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
(3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 292.31 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 162614658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).