(1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

C14H23NO3 — CID 12033482

IUPAC(1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC(=O)N1C[C@@]2(C)CC(C)(C(=O)O)C[C@@](C)(C1)C2
InChIInChI=1S/C14H23NO3/c1-10(16)15-8-12(2)5-13(3,9-15)7-14(4,6-12)11(17)18/h5-9H2,1-4H3,(H,17,18)/t12-,13+,14?
InChIKeyQNAUZQILEPAWTL-PBWFPOADSA-N
MW253.34 g/mol
LogP2.14
Rot. Bonds1

About (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

(1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 12033482) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID12033482
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC(=O)N1C[C@@]2(C)CC(C)(C(=O)O)C[C@@](C)(C1)C2
InChIInChI=1S/C14H23NO3/c1-10(16)15-8-12(2)5-13(3,9-15)7-14(4,6-12)11(17)18/h5-9H2,1-4H3,(H,17,18)/t12-,13+,14?
InChIKeyQNAUZQILEPAWTL-PBWFPOADSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 12033482) is (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is CC(=O)N1C[C@@]2(C)CC(C)(C(=O)O)C[C@@](C)(C1)C2.
What is the InChIKey of (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is QNAUZQILEPAWTL-PBWFPOADSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(16)15-8-12(2)5-13(3,9-15)7-14(4,6-12)11(17)18/h5-9H2,1-4H3,(H,17,18)/t12-,13+,14?.
What are the key properties of (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
(1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 12033482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).