1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one

C11H18N2O — CID 124671083

IUPAC1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C11H18N2O/c1-3-11(14)13-7-6-9-4-5-10(8-13)12(9)2/h3,9-10H,1,4-8H2,2H3/t9-,10+/m1/s1
InChIKeyIRHNBDYSTCCVOE-ZJUUUORDSA-N
MW194.28 g/mol
LogP0.87
Rot. Bonds1

About 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one

1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one (PubChem CID 124671083) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
PubChem CID124671083
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C11H18N2O/c1-3-11(14)13-7-6-9-4-5-10(8-13)12(9)2/h3,9-10H,1,4-8H2,2H3/t9-,10+/m1/s1
InChIKeyIRHNBDYSTCCVOE-ZJUUUORDSA-N
XLogP0.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 177022778
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(prop-2-enylamino)ethanone
CID 79278808
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
CID 131002516
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112
(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
CID 166115678
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
9-methyl-N-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667395
propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 116656597
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one (CID 124671083) is 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one?
The InChIKey is IRHNBDYSTCCVOE-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-11(14)13-7-6-9-4-5-10(8-13)12(9)2/h3,9-10H,1,4-8H2,2H3/t9-,10+/m1/s1.
What are the key properties of 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one?
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 124671083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).