tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C14H23NO3 — CID 76841055

IUPACtert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=O)CC2CCCCC21
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h9-12H,4-8H2,1-3H3
InChIKeyMTIKMGKDLPPBEQ-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 76841055) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID76841055
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=O)CC2CCCCC21
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h9-12H,4-8H2,1-3H3
InChIKeyMTIKMGKDLPPBEQ-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
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
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone
CID 144534783
(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 88664805
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
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde
CID 89351604
tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 76841055) is tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1C(C=O)CC2CCCCC21.
What is the InChIKey of tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is MTIKMGKDLPPBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11(9-16)8-10-6-4-5-7-12(10)15/h9-12H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 76841055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).