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109523-13-9 molecular structure
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(2S,3aS,7aS)-1-[(tert-butoxy)carbonyl]-octahydro-1H-indole-2-carboxylic acid

ChemBase ID: 797671
Molecular Formular: C14H23NO4
Molecular Mass: 269.33672
Monoisotopic Mass: 269.16270822
SMILES and InChIs

SMILES:
[C@H]1(C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)CCCC2
InChI:
InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11-/m0/s1
InChIKey:
POJYGQHOQQDGQZ-DCAQKATOSA-N

Cite this record

CBID:797671 http://www.chembase.cn/molecule-797671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3aS,7aS)-1-[(tert-butoxy)carbonyl]-octahydro-1H-indole-2-carboxylic acid
IUPAC Traditional name
(2S,3aS,7aS)-1-(tert-butoxycarbonyl)-octahydroindole-2-carboxylic acid
Synonyms
(2S,3aS,7aS)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
CAS Number
109523-13-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9475 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9475 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.092114  H Acceptors
H Donor LogD (pH = 5.5) 1.0496936 
LogD (pH = 7.4) -0.632915  Log P 2.4709647 
Molar Refractivity 69.2726 cm3 Polarizability 27.52776 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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