(1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid

C12H19NO3 — CID 15260527

IUPAC(1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCN1C[C@]2(C)CC[C@](C(=O)O)(C1=O)C2(C)C
InChIInChI=1S/C12H19NO3/c1-10(2)11(3)5-6-12(10,9(15)16)8(14)13(4)7-11/h5-7H2,1-4H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyFURMSRWQVAEKPT-NWDGAFQWSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds1

About (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid

(1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 15260527) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID15260527
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCN1C[C@]2(C)CC[C@](C(=O)O)(C1=O)C2(C)C
InChIInChI=1S/C12H19NO3/c1-10(2)11(3)5-6-12(10,9(15)16)8(14)13(4)7-11/h5-7H2,1-4H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyFURMSRWQVAEKPT-NWDGAFQWSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid (CID 15260527) is (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid is CN1C[C@]2(C)CC[C@](C(=O)O)(C1=O)C2(C)C.
What is the InChIKey of (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is FURMSRWQVAEKPT-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10(2)11(3)5-6-12(10,9(15)16)8(14)13(4)7-11/h5-7H2,1-4H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid?
(1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 15260527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).