1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone

C15H28N2O — CID 164785458

IUPAC1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1[C@@H]2CC[C@H]1CC(C(C)(C)C)C2
InChIInChI=1S/C15H28N2O/c1-15(2,3)11-8-12-6-7-13(9-11)17(12)14(18)10-16(4)5/h11-13H,6-10H2,1-5H3/t11?,12-,13+
InChIKeyZGVLISWHKRYWDA-YHWZYXNKSA-N
MW252.40 g/mol
LogP2.36
Rot. Bonds2

About 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone

1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone (PubChem CID 164785458) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone
PubChem CID164785458
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1[C@@H]2CC[C@H]1CC(C(C)(C)C)C2
InChIInChI=1S/C15H28N2O/c1-15(2,3)11-8-12-6-7-13(9-11)17(12)14(18)10-16(4)5/h11-13H,6-10H2,1-5H3/t11?,12-,13+
InChIKeyZGVLISWHKRYWDA-YHWZYXNKSA-N
XLogP2.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone (CID 164785458) is 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1[C@@H]2CC[C@H]1CC(C(C)(C)C)C2.
What is the InChIKey of 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone?
The InChIKey is ZGVLISWHKRYWDA-YHWZYXNKSA-N. The full InChI is InChI=1S/C15H28N2O/c1-15(2,3)11-8-12-6-7-13(9-11)17(12)14(18)10-16(4)5/h11-13H,6-10H2,1-5H3/t11?,12-,13+.
What are the key properties of 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone?
1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone has a molecular weight of 252.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 164785458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).