(7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate

C14H21NO3 — CID 66804203

IUPAC(7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2CC1N(C(C)C)C2=O
InChIInChI=1S/C14H21NO3/c1-8(2)14(17)18-12-6-5-10-7-11(12)15(9(3)4)13(10)16/h9-12H,1,5-7H2,2-4H3
InChIKeyAWSRZGVKHPKLTH-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.89
Rot. Bonds3

About (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate

(7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate (PubChem CID 66804203) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
PubChem CID66804203
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2CC1N(C(C)C)C2=O
InChIInChI=1S/C14H21NO3/c1-8(2)14(17)18-12-6-5-10-7-11(12)15(9(3)4)13(10)16/h9-12H,1,5-7H2,2-4H3
InChIKeyAWSRZGVKHPKLTH-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate (CID 66804203) is (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC2CC1N(C(C)C)C2=O.
What is the InChIKey of (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate?
The InChIKey is AWSRZGVKHPKLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8(2)14(17)18-12-6-5-10-7-11(12)15(9(3)4)13(10)16/h9-12H,1,5-7H2,2-4H3.
What are the key properties of (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate?
(7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate has a molecular weight of 251.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-propan-2-yl-6-azabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 66804203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).