(1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid

C12H14N2O3 — CID 150871151

IUPAC(1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid
SMILESCC[C@@]12C[C@@H](C#N)C[C@@H]([C@H]3C(=O)[C@H]31)N2C(=O)O
InChIInChI=1S/C12H14N2O3/c1-2-12-4-6(5-13)3-7(14(12)11(16)17)8-9(12)10(8)15/h6-9H,2-4H2,1H3,(H,16,17)/t6-,7-,8+,9-,12+/m0/s1
InChIKeyKUBGQWPHJPEUIP-QDUYUBIDSA-N
MW234.25 g/mol
LogP1.25
Rot. Bonds1

About (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid

(1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid (PubChem CID 150871151) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid
PubChem CID150871151
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid
SMILESCC[C@@]12C[C@@H](C#N)C[C@@H]([C@H]3C(=O)[C@H]31)N2C(=O)O
InChIInChI=1S/C12H14N2O3/c1-2-12-4-6(5-13)3-7(14(12)11(16)17)8-9(12)10(8)15/h6-9H,2-4H2,1H3,(H,16,17)/t6-,7-,8+,9-,12+/m0/s1
InChIKeyKUBGQWPHJPEUIP-QDUYUBIDSA-N
XLogP1.25
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid?
The IUPAC name of (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid (CID 150871151) is (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid is CC[C@@]12C[C@@H](C#N)C[C@@H]([C@H]3C(=O)[C@H]31)N2C(=O)O.
What is the InChIKey of (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid?
The InChIKey is KUBGQWPHJPEUIP-QDUYUBIDSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-12-4-6(5-13)3-7(14(12)11(16)17)8-9(12)10(8)15/h6-9H,2-4H2,1H3,(H,16,17)/t6-,7-,8+,9-,12+/m0/s1.
What are the key properties of (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid?
(1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,7S)-7-cyano-1-ethyl-3-oxo-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylic acid is sourced from PubChem (CID 150871151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).