tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate

C14H25NO3 — CID 69151108

IUPACtert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@@H](CO)N[C@H]2CCCC[C@@H]12
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(17)12-9-6-4-5-7-10(9)15-11(12)8-16/h9-12,15-16H,4-8H2,1-3H3/t9-,10+,11-,12?/m1/s1
InChIKeyYFOBNJZGJHEQHF-FBTJUVTCSA-N
MW255.36 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate

tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate (PubChem CID 69151108) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate
PubChem CID69151108
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@@H](CO)N[C@H]2CCCC[C@@H]12
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(17)12-9-6-4-5-7-10(9)15-11(12)8-16/h9-12,15-16H,4-8H2,1-3H3/t9-,10+,11-,12?/m1/s1
InChIKeyYFOBNJZGJHEQHF-FBTJUVTCSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate with MolForge

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Related Compounds

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CID 101004944
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CID 91129015
tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
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CID 124564917
trans-tert-butyl (1R,3R)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 129405365
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate (CID 69151108) is tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate is CC(C)(C)OC(=O)C1[C@@H](CO)N[C@H]2CCCC[C@@H]12.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate?
The InChIKey is YFOBNJZGJHEQHF-FBTJUVTCSA-N. The full InChI is InChI=1S/C14H25NO3/c1-14(2,3)18-13(17)12-9-6-4-5-7-10(9)15-11(12)8-16/h9-12,15-16H,4-8H2,1-3H3/t9-,10+,11-,12?/m1/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate?
tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate is sourced from PubChem (CID 69151108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).