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144069-67-0 molecular structure
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(2S)-1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

ChemBase ID: 39485
Molecular Formular: C14H17NO4
Molecular Mass: 263.28908
Monoisotopic Mass: 263.11575803
SMILES and InChIs

SMILES:
c1ccc2c(c1)C[C@H](N2C(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1Cc2c(N1C(=O)OC(C)(C)C)cccc2
InChI:
InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKey:
QONNUMLEACJFME-NSHDSACASA-N

Cite this record

CBID:39485 http://www.chembase.cn/molecule-39485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
IUPAC Traditional name
(2S)-1-(tert-butoxycarbonyl)-2,3-dihydroindole-2-carboxylic acid
Synonyms
Boc-L-indoline-2-carboxylic acid
CAS Number
144069-67-0
MDL Number
MFCD00273433
PubChem SID
161002792
PubChem CID
2755955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2755955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9539638  H Acceptors
H Donor LogD (pH = 5.5) 0.9243728 
LogD (pH = 7.4) -0.70677626  Log P 2.4781013 
Molar Refractivity 68.6056 cm3 Polarizability 26.764992 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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