(2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

C11H14N2O2 — CID 72793720

IUPAC(2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C11H14N2O2/c1-11(2)6-4-5-8(10(14)15)12-13(3)9(5)7(6)11/h6-7H,4H2,1-3H3,(H,14,15)/t6-,7-/m1/s1
InChIKeyMUBJTYOMKHMZEF-RNFRBKRXSA-N
MW206.24 g/mol
LogP1.41
Rot. Bonds1

About (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

(2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 72793720) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID72793720
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name(2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C11H14N2O2/c1-11(2)6-4-5-8(10(14)15)12-13(3)9(5)7(6)11/h6-7H,4H2,1-3H3,(H,14,15)/t6-,7-/m1/s1
InChIKeyMUBJTYOMKHMZEF-RNFRBKRXSA-N
XLogP1.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 72793720) is (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is Cn1nc(C(=O)O)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is MUBJTYOMKHMZEF-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-11(2)6-4-5-8(10(14)15)12-13(3)9(5)7(6)11/h6-7H,4H2,1-3H3,(H,14,15)/t6-,7-/m1/s1.
What are the key properties of (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3,3,9-trimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 72793720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).