1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one

C12H19NO — CID 131175637

IUPAC1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one
SMILESCC(=O)CN1C[C@@H]2C3CCC(C3)[C@@H]2C1
InChIInChI=1S/C12H19NO/c1-8(14)5-13-6-11-9-2-3-10(4-9)12(11)7-13/h9-12H,2-7H2,1H3/t9?,10?,11-,12+
InChIKeyRBOJQRUBYHRWIX-CAODYFQJSA-N
MW193.29 g/mol
LogP1.55
Rot. Bonds2

About 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one

1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one (PubChem CID 131175637) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one
PubChem CID131175637
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one
SMILESCC(=O)CN1C[C@@H]2C3CCC(C3)[C@@H]2C1
InChIInChI=1S/C12H19NO/c1-8(14)5-13-6-11-9-2-3-10(4-9)12(11)7-13/h9-12H,2-7H2,1H3/t9?,10?,11-,12+
InChIKeyRBOJQRUBYHRWIX-CAODYFQJSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)propan-2-one
CID 23388482
(3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid
CID 133122603
1-(2-oxopropyl)pyrrolidine-3-carboxylic acid
CID 121200178
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol
CID 131067162
N-[1-(2-oxopropyl)pyrrolidin-3-yl]acetamide
CID 58937983
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one
CID 130754641
2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid
CID 66486578
[(1R,7S)-4-tricyclo[5.2.1.02,6]decanyl]methyl acetate
CID 121494090
1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-one
CID 58870209
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-2-one
CID 82126762
2-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)acetic acid
CID 121202197
3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 95712844

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one?
The IUPAC name of 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one (CID 131175637) is 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one?
The canonical SMILES for 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one is CC(=O)CN1C[C@@H]2C3CCC(C3)[C@@H]2C1.
What is the InChIKey of 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one?
The InChIKey is RBOJQRUBYHRWIX-CAODYFQJSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(14)5-13-6-11-9-2-3-10(4-9)12(11)7-13/h9-12H,2-7H2,1H3/t9?,10?,11-,12+.
What are the key properties of 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one?
1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one has a molecular weight of 193.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one is sourced from PubChem (CID 131175637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).