1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)

C49H89N7O4 — CID 159013686

IUPAC1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)
SMILESCC(C)(C)C(=O)C[C@@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@H]1CC2CCN(C2)C1
InChIInChI=1S/C13H23NO.3C12H22N2O/c1-13(2,3)12(15)7-11-6-10-4-5-14(8-10)9-11;3*1-12(2,3)11(15)13-10-6-9-4-5-14(7-9)8-10/h10-11H,4-9H2,1-3H3;3*9-10H,4-8H2,1-3H3,(H,13,15)/t10?,11-;3*9?,10-/m0100/s1
InChIKeyJSUVPCRPYZIWFW-JPUCYEKCSA-N
MW840.30 g/mol
LogP6.06
Rot. Bonds5

About 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)

1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide) (PubChem CID 159013686) has the molecular formula C49H89N7O4 and a molecular weight of 840.30 g/mol. Its IUPAC name is 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide).

Molecular Properties

Compound Name1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)
PubChem CID159013686
Molecular FormulaC49H89N7O4
Molecular Weight840.30 g/mol
Exact Mass839.70
IUPAC Name1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)
SMILESCC(C)(C)C(=O)C[C@@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@H]1CC2CCN(C2)C1
InChIInChI=1S/C13H23NO.3C12H22N2O/c1-13(2,3)12(15)7-11-6-10-4-5-14(8-10)9-11;3*1-12(2,3)11(15)13-10-6-9-4-5-14(7-9)8-10/h10-11H,4-9H2,1-3H3;3*9-10H,4-8H2,1-3H3,(H,13,15)/t10?,11-;3*9?,10-/m0100/s1
InChIKeyJSUVPCRPYZIWFW-JPUCYEKCSA-N
XLogP6.06
TPSA117.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.30
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide);bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)
CID 158668280
N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide;N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
CID 159596502

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)?
The IUPAC name of 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide) (CID 159013686) is 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide).
What is the SMILES notation for 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)?
The canonical SMILES for 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide) is CC(C)(C)C(=O)C[C@@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@H]1CC2CCN(C2)C1.CC(C)(C)C(=O)N[C@H]1CC2CCN(C2)C1.
What is the InChIKey of 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)?
The InChIKey is JSUVPCRPYZIWFW-JPUCYEKCSA-N. The full InChI is InChI=1S/C13H23NO.3C12H22N2O/c1-13(2,3)12(15)7-11-6-10-4-5-14(8-10)9-11;3*1-12(2,3)11(15)13-10-6-9-4-5-14(7-9)8-10/h10-11H,4-9H2,1-3H3;3*9-10H,4-8H2,1-3H3,(H,13,15)/t10?,11-;3*9?,10-/m0100/s1.
What are the key properties of 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide)?
1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide) has a molecular weight of 840.30 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-3,3-dimethylbutan-2-one;N-[(3R)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide;bis(N-[(3S)-1-azabicyclo[3.2.1]octan-3-yl]-2,2-dimethylpropanamide) is sourced from PubChem (CID 159013686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).