1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one

C11H17NO — CID 177272460

IUPAC1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2C(C1)C2C(C)C
InChIInChI=1S/C11H17NO/c1-4-10(13)12-5-8-9(6-12)11(8)7(2)3/h4,7-9,11H,1,5-6H2,2-3H3
InChIKeyMXSDNYAMFDJPQY-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.53
Rot. Bonds2

About 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one

1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one (PubChem CID 177272460) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
PubChem CID177272460
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2C(C1)C2C(C)C
InChIInChI=1S/C11H17NO/c1-4-10(13)12-5-8-9(6-12)11(8)7(2)3/h4,7-9,11H,1,5-6H2,2-3H3
InChIKeyMXSDNYAMFDJPQY-UHFFFAOYSA-N
XLogP1.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one
CID 177272464
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one
CID 130754641
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098415
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
CID 144771107
ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981752
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 147998852
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191

Frequently Asked Questions

What is the IUPAC name of 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one (CID 177272460) is 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one is C=CC(=O)N1CC2C(C1)C2C(C)C.
What is the InChIKey of 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one?
The InChIKey is MXSDNYAMFDJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-10(13)12-5-8-9(6-12)11(8)7(2)3/h4,7-9,11H,1,5-6H2,2-3H3.
What are the key properties of 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one?
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 177272460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).