[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate

C21H25NO4S — CID 175331330

IUPAC[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)C(OC(=O)CSC#N)c1ccccc1)C2
InChIInChI=1S/C21H25NO4S/c1-20(2)15-9-10-21(20,3)16(11-15)25-19(24)18(14-7-5-4-6-8-14)26-17(23)12-27-13-22/h4-8,15-16,18H,9-12H2,1-3H3/t15-,16?,18?,21-/m1/s1
InChIKeyAZGMHEYNNBTGFU-BEVROLAMSA-N
MW387.50 g/mol
LogP4.24
Rot. Bonds6

About [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate

[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate (PubChem CID 175331330) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate.

Molecular Properties

Compound Name[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate
PubChem CID175331330
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)C(OC(=O)CSC#N)c1ccccc1)C2
InChIInChI=1S/C21H25NO4S/c1-20(2)15-9-10-21(20,3)16(11-15)25-19(24)18(14-7-5-4-6-8-14)26-17(23)12-27-13-22/h4-8,15-16,18H,9-12H2,1-3H3/t15-,16?,18?,21-/m1/s1
InChIKeyAZGMHEYNNBTGFU-BEVROLAMSA-N
XLogP4.24
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate?
The IUPAC name of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate (CID 175331330) is [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate.
What is the SMILES notation for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate?
The canonical SMILES for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate is CC1(C)[C@@H]2CC[C@]1(C)C(OC(=O)C(OC(=O)CSC#N)c1ccccc1)C2.
What is the InChIKey of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate?
The InChIKey is AZGMHEYNNBTGFU-BEVROLAMSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-20(2)15-9-10-21(20,3)16(11-15)25-19(24)18(14-7-5-4-6-8-14)26-17(23)12-27-13-22/h4-8,15-16,18H,9-12H2,1-3H3/t15-,16?,18?,21-/m1/s1.
What are the key properties of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate?
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate has a molecular weight of 387.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenyl-2-(2-thiocyanatoacetyl)oxyacetate is sourced from PubChem (CID 175331330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).