tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C14H25NO3 — CID 71154355

IUPACtert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C)C[C@@H](O)CC[C@@H]12
InChIInChI=1S/C14H25NO3/c1-13(2,3)18-12(17)15-8-7-14(4)9-10(16)5-6-11(14)15/h10-11,16H,5-9H2,1-4H3/t10-,11+,14-/m0/s1
InChIKeyVICCWTSTUVIGNQ-WDMOLILDSA-N
MW255.36 g/mol
LogP2.55
Rot. Bonds

About tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 71154355) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID71154355
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C)C[C@@H](O)CC[C@@H]12
InChIInChI=1S/C14H25NO3/c1-13(2,3)18-12(17)15-8-7-14(4)9-10(16)5-6-11(14)15/h10-11,16H,5-9H2,1-4H3/t10-,11+,14-/m0/s1
InChIKeyVICCWTSTUVIGNQ-WDMOLILDSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 71154355) is tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(C)C[C@@H](O)CC[C@@H]12.
What is the InChIKey of tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is VICCWTSTUVIGNQ-WDMOLILDSA-N. The full InChI is InChI=1S/C14H25NO3/c1-13(2,3)18-12(17)15-8-7-14(4)9-10(16)5-6-11(14)15/h10-11,16H,5-9H2,1-4H3/t10-,11+,14-/m0/s1.
What are the key properties of tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5S,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 71154355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).