1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C7H12N2O — CID 124539751

IUPAC1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@H]1CN2
InChIInChI=1S/C7H12N2O/c1-5(10)9-4-6-2-7(9)3-8-6/h6-8H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyMKYKYZQDRKWIAT-RQJHMYQMSA-N
MW140.19 g/mol
LogP-0.42
Rot. Bonds

About 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 124539751) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID124539751
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@H]1CN2
InChIInChI=1S/C7H12N2O/c1-5(10)9-4-6-2-7(9)3-8-6/h6-8H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyMKYKYZQDRKWIAT-RQJHMYQMSA-N
XLogP-0.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 130543565
1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone
CID 58488076
cyclopenten-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 166150879
(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 170265964
2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone
CID 130543551
(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 66776606
1-(2,5-dimethylpiperazin-1-yl)ethanone
CID 20691603
2,5-diazabicyclo[2.2.1]heptan-2-yl-(1-methylindazol-3-yl)methanone
CID 166081458
1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane
CID 156813535
(1R,4S)-2-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 98071326
(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 70859162
2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone
CID 69289370

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 124539751) is 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@H]2C[C@H]1CN2.
What is the InChIKey of 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is MKYKYZQDRKWIAT-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5(10)9-4-6-2-7(9)3-8-6/h6-8H,2-4H2,1H3/t6-,7+/m1/s1.
What are the key properties of 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 140.19 g/mol, XLogP of -0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 124539751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).