ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate

C13H19NO3 — CID 101153674

IUPACethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C#N)CC2
InChIInChI=1S/C13H19NO3/c1-2-17-11(15)12-6-3-4-7-13(12,16)10(9-14)5-8-12/h10,16H,2-8H2,1H3/t10-,12+,13+/m1/s1
InChIKeyQMSJISUFXRFQCW-WXHSDQCUSA-N
MW237.30 g/mol
LogP1.77
Rot. Bonds2

About ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate

ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (PubChem CID 101153674) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
PubChem CID101153674
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C#N)CC2
InChIInChI=1S/C13H19NO3/c1-2-17-11(15)12-6-3-4-7-13(12,16)10(9-14)5-8-12/h10,16H,2-8H2,1H3/t10-,12+,13+/m1/s1
InChIKeyQMSJISUFXRFQCW-WXHSDQCUSA-N
XLogP1.77
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (CID 101153674) is ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is CCOC(=O)[C@@]12CCCC[C@]1(O)[C@@H](C#N)CC2.
What is the InChIKey of ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is QMSJISUFXRFQCW-WXHSDQCUSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-17-11(15)12-6-3-4-7-13(12,16)10(9-14)5-8-12/h10,16H,2-8H2,1H3/t10-,12+,13+/m1/s1.
What are the key properties of ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 101153674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).