1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one

C14H23NO — CID 177272464

IUPAC1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2CCCC(C1)C2C(C)C
InChIInChI=1S/C14H23NO/c1-4-13(16)15-8-11-6-5-7-12(9-15)14(11)10(2)3/h4,10-12,14H,1,5-9H2,2-3H3
InChIKeyWGBYPDQIXWZJPI-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.70
Rot. Bonds2

About 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one

1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one (PubChem CID 177272464) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one
PubChem CID177272464
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2CCCC(C1)C2C(C)C
InChIInChI=1S/C14H23NO/c1-4-13(16)15-8-11-6-5-7-12(9-15)14(11)10(2)3/h4,10-12,14H,1,5-9H2,2-3H3
InChIKeyWGBYPDQIXWZJPI-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.70
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-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
CID 102680318
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098415
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one
CID 130754641
1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)prop-2-en-1-one;ethane
CID 176701585
ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981752
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
2-methyl-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid
CID 155822728

Frequently Asked Questions

What is the IUPAC name of 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one (CID 177272464) is 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one is C=CC(=O)N1CC2CCCC(C1)C2C(C)C.
What is the InChIKey of 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one?
The InChIKey is WGBYPDQIXWZJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-13(16)15-8-11-6-5-7-12(9-15)14(11)10(2)3/h4,10-12,14H,1,5-9H2,2-3H3.
What are the key properties of 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one?
1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-propan-2-yl-3-azabicyclo[3.3.1]nonan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 177272464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).