1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one

C10H18N2O — CID 167215140

IUPAC1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
SMILESCCCC(=O)N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C10H18N2O/c1-3-4-10(13)12-7-8-5-9(12)6-11(8)2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyDTIMTTMQOVOSCX-IUCAKERBSA-N
MW182.27 g/mol
LogP0.70
Rot. Bonds2

About 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one

1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one (PubChem CID 167215140) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
PubChem CID167215140
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
SMILESCCCC(=O)N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C10H18N2O/c1-3-4-10(13)12-7-8-5-9(12)6-11(8)2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyDTIMTTMQOVOSCX-IUCAKERBSA-N
XLogP0.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one with MolForge

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Related Compounds

ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one
CID 177160887
(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 150104051
2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 129293412
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 166155117
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 78959510
1-(2-aminopyrrolidin-1-yl)butan-1-one
CID 138613238
(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69488890
1-(5-hydroxy-2-methylpiperidin-1-yl)butan-1-one
CID 130900482
(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate
CID 123549977
(1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035492

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The IUPAC name of 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one (CID 167215140) is 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one.
What is the SMILES notation for 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The canonical SMILES for 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one is CCCC(=O)N1C[C@@H]2C[C@H]1CN2C.
What is the InChIKey of 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The InChIKey is DTIMTTMQOVOSCX-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-4-10(13)12-7-8-5-9(12)6-11(8)2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one?
1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one is sourced from PubChem (CID 167215140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).