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75117-30-5 molecular structure
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1,1-di-tert-butyl 3-ethyl 3-formamidopropane-1,1,3-tricarboxylate

ChemBase ID: 169372
Molecular Formular: C17H29NO7
Molecular Mass: 359.41466
Monoisotopic Mass: 359.19440227
SMILES and InChIs

SMILES:
N(C(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCC)C=O
Canonical SMILES:
CCOC(=O)C(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC=O
InChI:
InChI=1S/C17H29NO7/c1-8-23-15(22)12(18-10-19)9-11(13(20)24-16(2,3)4)14(21)25-17(5,6)7/h10-12H,8-9H2,1-7H3,(H,18,19)
InChIKey:
KFHAYIBPFYQHFZ-UHFFFAOYSA-N

Cite this record

CBID:169372 http://www.chembase.cn/molecule-169372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-di-tert-butyl 3-ethyl 3-formamidopropane-1,1,3-tricarboxylate
IUPAC Traditional name
1,1-di-tert-butyl 3-ethyl 3-formamidopropane-1,1,3-tricarboxylate
Synonyms
3-(Formylamino)-1,1,3-propanetricarboxylic Acid 1,1-Bis(1,1-dimethylethyl) 3-Ethyl Ester
N-Formyl γ-Carboxyglutamic Acid γ,γ-Di-t-butyl 3-Ethyl Ester
CAS Number
75117-30-5
PubChem SID
162263504
PubChem CID
46783724

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F697800 external link Add to cart
PubChem 46783724 external link
Data Source Data ID Price
TRC
F697800 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.629173  H Acceptors
H Donor LogD (pH = 5.5) 1.475374 
LogD (pH = 7.4) 1.4753718  Log P 1.4753742 
Molar Refractivity 89.1998 cm3 Polarizability 35.671356 Å3
Polar Surface Area 108.0 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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