methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate

C14H19NO3 — CID 146260774

IUPACmethyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](C)CC[C@@]2(C#N)CCC(=O)[C@H]21
InChIInChI=1S/C14H19NO3/c1-9-4-6-14(8-15)7-5-10(16)11(14)13(9,2)12(17)18-3/h9,11H,4-7H2,1-3H3/t9-,11+,13-,14+/m1/s1
InChIKeyFJDIGHUNRPEPSX-MWQHPAIMSA-N
MW249.31 g/mol
LogP2.08
Rot. Bonds1

About methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate

methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate (PubChem CID 146260774) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate
PubChem CID146260774
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](C)CC[C@@]2(C#N)CCC(=O)[C@H]21
InChIInChI=1S/C14H19NO3/c1-9-4-6-14(8-15)7-5-10(16)11(14)13(9,2)12(17)18-3/h9,11H,4-7H2,1-3H3/t9-,11+,13-,14+/m1/s1
InChIKeyFJDIGHUNRPEPSX-MWQHPAIMSA-N
XLogP2.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate?
The IUPAC name of methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate (CID 146260774) is methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate.
What is the SMILES notation for methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate?
The canonical SMILES for methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate is COC(=O)[C@]1(C)[C@H](C)CC[C@@]2(C#N)CCC(=O)[C@H]21.
What is the InChIKey of methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate?
The InChIKey is FJDIGHUNRPEPSX-MWQHPAIMSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-4-6-14(8-15)7-5-10(16)11(14)13(9,2)12(17)18-3/h9,11H,4-7H2,1-3H3/t9-,11+,13-,14+/m1/s1.
What are the key properties of methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate?
methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate is sourced from PubChem (CID 146260774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).