(1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

C22H32N2O4 — CID 11811164

IUPAC(1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/CC/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2
InChIInChI=1S/C22H32N2O4/c1-19(2)13-5-7-21(19,17(25)26)15(11-13)23-9-10-24-16-12-14-6-8-22(16,18(27)28)20(14,3)4/h13-14H,5-12H2,1-4H3,(H,25,26)(H,27,28)/b23-15+,24-16+/t13-,14-,21+,22+/m1/s1
InChIKeyZCIZSLZLOVLZFJ-DKXSAWQDSA-N
MW388.51 g/mol
LogP3.69
Rot. Bonds5

About (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

(1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 11811164) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID11811164
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/CC/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2
InChIInChI=1S/C22H32N2O4/c1-19(2)13-5-7-21(19,17(25)26)15(11-13)23-9-10-24-16-12-14-6-8-22(16,18(27)28)20(14,3)4/h13-14H,5-12H2,1-4H3,(H,25,26)(H,27,28)/b23-15+,24-16+/t13-,14-,21+,22+/m1/s1
InChIKeyZCIZSLZLOVLZFJ-DKXSAWQDSA-N
XLogP3.69
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 11811164) is (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/CC/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2.
What is the InChIKey of (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is ZCIZSLZLOVLZFJ-DKXSAWQDSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-19(2)13-5-7-21(19,17(25)26)15(11-13)23-9-10-24-16-12-14-6-8-22(16,18(27)28)20(14,3)4/h13-14H,5-12H2,1-4H3,(H,25,26)(H,27,28)/b23-15+,24-16+/t13-,14-,21+,22+/m1/s1.
What are the key properties of (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]ethylimino]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 11811164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).