methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C18H29NO4 — CID 124830272

IUPACmethyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)COC1CCCCC1
InChIInChI=1S/C18H29NO4/c1-22-18(21)16-11-13-7-5-6-10-15(13)19(16)17(20)12-23-14-8-3-2-4-9-14/h13-16H,2-12H2,1H3/t13-,15+,16-/m0/s1
InChIKeyYGUZLTPPPMQVBZ-IMJJTQAJSA-N
MW323.43 g/mol
LogP2.67
Rot. Bonds4

About methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124830272) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124830272
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namemethyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)COC1CCCCC1
InChIInChI=1S/C18H29NO4/c1-22-18(21)16-11-13-7-5-6-10-15(13)19(16)17(20)12-23-14-8-3-2-4-9-14/h13-16H,2-12H2,1H3/t13-,15+,16-/m0/s1
InChIKeyYGUZLTPPPMQVBZ-IMJJTQAJSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124830272) is methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)COC1CCCCC1.
What is the InChIKey of methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is YGUZLTPPPMQVBZ-IMJJTQAJSA-N. The full InChI is InChI=1S/C18H29NO4/c1-22-18(21)16-11-13-7-5-6-10-15(13)19(16)17(20)12-23-14-8-3-2-4-9-14/h13-16H,2-12H2,1H3/t13-,15+,16-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124830272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).