tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol

C15H29NO4 — CID 67123147

IUPACtert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCC[C@@H]2O.CCO
InChIInChI=1S/C13H23NO3.C2H6O/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15;1-2-3/h9-11,15H,4-8H2,1-3H3;3H,2H2,1H3/t9-,10-,11+;/m1./s1
InChIKeyXNWVAUPHJDXPEF-NQHCQCOHSA-N
MW287.40 g/mol
LogP2.16
Rot. Bonds

About tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol

tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol (PubChem CID 67123147) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol.

Molecular Properties

Compound Nametert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol
PubChem CID67123147
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nametert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCC[C@@H]2O.CCO
InChIInChI=1S/C13H23NO3.C2H6O/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15;1-2-3/h9-11,15H,4-8H2,1-3H3;3H,2H2,1H3/t9-,10-,11+;/m1./s1
InChIKeyXNWVAUPHJDXPEF-NQHCQCOHSA-N
XLogP2.16
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol with MolForge

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Related Compounds

CID 17971997
CID 17971997
CID 20737787
CID 20737787
CID 23512401
CID 23512401
CID 46735159
CID 46735159
CID 57459669
CID 57459669
CID 67123113
CID 67123113
CID 67123114
CID 67123114
CID 68996889
CID 68996889
CID 69151083
CID 69151083
CID 69332894
CID 69332894
CID 71154355
CID 71154355
CID 83487998
CID 83487998

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol?
The IUPAC name of tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol (CID 67123147) is tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol.
What is the SMILES notation for tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol?
The canonical SMILES for tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCC[C@@H]2O.CCO.
What is the InChIKey of tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol?
The InChIKey is XNWVAUPHJDXPEF-NQHCQCOHSA-N. The full InChI is InChI=1S/C13H23NO3.C2H6O/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15;1-2-3/h9-11,15H,4-8H2,1-3H3;3H,2H2,1H3/t9-,10-,11+;/m1./s1.
What are the key properties of tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol?
tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol has a molecular weight of 287.40 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol is sourced from PubChem (CID 67123147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).