1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone

C16H29N3O — CID 122557295

IUPAC1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone
SMILESNC1[C@@H]2CC[C@H]1CN(C(=O)CN1CCCCCCC1)C2
InChIInChI=1S/C16H29N3O/c17-16-13-6-7-14(16)11-19(10-13)15(20)12-18-8-4-2-1-3-5-9-18/h13-14,16H,1-12,17H2/t13-,14+,16?
InChIKeyGIJNZMLAUQCHKK-MZBDJJRSSA-N
MW279.43 g/mol
LogP1.45
Rot. Bonds2

About 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone

1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone (PubChem CID 122557295) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone
PubChem CID122557295
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone
SMILESNC1[C@@H]2CC[C@H]1CN(C(=O)CN1CCCCCCC1)C2
InChIInChI=1S/C16H29N3O/c17-16-13-6-7-14(16)11-19(10-13)15(20)12-18-8-4-2-1-3-5-9-18/h13-14,16H,1-12,17H2/t13-,14+,16?
InChIKeyGIJNZMLAUQCHKK-MZBDJJRSSA-N
XLogP1.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone with MolForge

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Related Compounds

2-(3-aminopiperidin-1-yl)-1-(azepan-1-yl)ethanone
CID 61296313
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 119876003
2-piperidin-1-yl-1-(3-propan-2-ylazetidin-1-yl)ethanone
CID 177010544
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone
CID 119836889
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone;dihydrochloride
CID 119837255
2-[(3S)-3-aminopyrrolidin-1-yl]-1-piperidin-1-ylethanone;hydrochloride
CID 119933833
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
2-[(3R)-3-aminopyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 94340668
(3S)-1-[2-(4-aminopiperidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125475
2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
CID 131947868
oxalic acid;2-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]ethanone
CID 171669466

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone?
The IUPAC name of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone (CID 122557295) is 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone?
The canonical SMILES for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone is NC1[C@@H]2CC[C@H]1CN(C(=O)CN1CCCCCCC1)C2.
What is the InChIKey of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone?
The InChIKey is GIJNZMLAUQCHKK-MZBDJJRSSA-N. The full InChI is InChI=1S/C16H29N3O/c17-16-13-6-7-14(16)11-19(10-13)15(20)12-18-8-4-2-1-3-5-9-18/h13-14,16H,1-12,17H2/t13-,14+,16?.
What are the key properties of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone?
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone has a molecular weight of 279.43 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone is sourced from PubChem (CID 122557295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).