tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C14H25NO3 — CID 23512401

IUPACtert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CC2CCCCC21
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h10-12,16H,4-9H2,1-3H3
InChIKeyPGJFCEQCKRMJEF-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 23512401) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID23512401
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CC2CCCCC21
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h10-12,16H,4-9H2,1-3H3
InChIKeyPGJFCEQCKRMJEF-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 23512401) is tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1C(CO)CC2CCCCC21.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is PGJFCEQCKRMJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h10-12,16H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 23512401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).