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369403-10-1 molecular structure
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4-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclohexane-1-carboxylic acid

ChemBase ID: 813180
Molecular Formular: C26H31NO5
Molecular Mass: 437.52804
Monoisotopic Mass: 437.2202231
SMILES and InChIs

SMILES:
C1(CCC(CC1)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
Canonical SMILES:
O=C(NC1(CCC(CC1)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C26H31NO5/c1-25(2,3)32-17-12-14-26(15-13-17,23(28)29)27-24(30)31-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)(H,28,29)
InChIKey:
YMQRJERGWQZQTG-UHFFFAOYSA-N

Cite this record

CBID:813180 http://www.chembase.cn/molecule-813180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclohexane-1-carboxylic acid
IUPAC Traditional name
4-(tert-butoxy)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
Synonyms
4-(1,1-DIMETHYLETHOXY)-1-[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]-CYCLOHEXANECARBOXYLIC ACID
CAS Number
369403-10-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34224 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34224 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.902958  H Acceptors
H Donor LogD (pH = 5.5) 3.2114937 
LogD (pH = 7.4) 1.6022775  Log P 4.814338 
Molar Refractivity 121.3635 cm3 Polarizability 48.691288 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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