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

C14H25NO3 — CID 53473102

IUPACtert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOC1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(16)15-11-8-6-5-7-10(11)9-12(15)17-4/h10-12H,5-9H2,1-4H3/t10-,11-,12?/m0/s1
InChIKeyQUEKUSKWCITAHQ-NDQFZYFBSA-N
MW255.36 g/mol
LogP3.16
Rot. Bonds1

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

tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 53473102) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID53473102
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOC1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(16)15-11-8-6-5-7-10(11)9-12(15)17-4/h10-12H,5-9H2,1-4H3/t10-,11-,12?/m0/s1
InChIKeyQUEKUSKWCITAHQ-NDQFZYFBSA-N
XLogP3.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473107
1-[(3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]ethanone
CID 18644989
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
3-[(2R,3aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propanoic acid
CID 167229563
tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 154850457
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 53473102) is tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is COC1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is QUEKUSKWCITAHQ-NDQFZYFBSA-N. The full InChI is InChI=1S/C14H25NO3/c1-14(2,3)18-13(16)15-11-8-6-5-7-10(11)9-12(15)17-4/h10-12H,5-9H2,1-4H3/t10-,11-,12?/m0/s1.
What are the key properties of tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 53473102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).