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

C26H38N2O4 — CID 11812274

IUPAC(1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/[C@@H]1CCCC[C@H]1/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2
InChIInChI=1S/C26H38N2O4/c1-23(2)15-9-11-25(23,21(29)30)19(13-15)27-17-7-5-6-8-18(17)28-20-14-16-10-12-26(20,22(31)32)24(16,3)4/h15-18H,5-14H2,1-4H3,(H,29,30)(H,31,32)/b27-19+,28-20+/t15-,16-,17-,18-,25+,26+/m1/s1
InChIKeyBXIBOFUFFKGZEO-JUXZMBEASA-N
MW442.60 g/mol
LogP5.00
Rot. Bonds4

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

(1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 11812274) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID11812274
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/[C@@H]1CCCC[C@H]1/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2
InChIInChI=1S/C26H38N2O4/c1-23(2)15-9-11-25(23,21(29)30)19(13-15)27-17-7-5-6-8-18(17)28-20-14-16-10-12-26(20,22(31)32)24(16,3)4/h15-18H,5-14H2,1-4H3,(H,29,30)(H,31,32)/b27-19+,28-20+/t15-,16-,17-,18-,25+,26+/m1/s1
InChIKeyBXIBOFUFFKGZEO-JUXZMBEASA-N
XLogP5.00
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 11812274) is (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/[C@@H]1CCCC[C@H]1/N=C1\C[C@H]3CC[C@]1(C(=O)O)C3(C)C)C2.
What is the InChIKey of (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is BXIBOFUFFKGZEO-JUXZMBEASA-N. The full InChI is InChI=1S/C26H38N2O4/c1-23(2)15-9-11-25(23,21(29)30)19(13-15)27-17-7-5-6-8-18(17)28-20-14-16-10-12-26(20,22(31)32)24(16,3)4/h15-18H,5-14H2,1-4H3,(H,29,30)(H,31,32)/b27-19+,28-20+/t15-,16-,17-,18-,25+,26+/m1/s1.
What are the key properties of (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 442.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[(1R,2R)-2-[[(1S,4R)-1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclohexyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 11812274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).