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885273-95-0 molecular structure
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2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid

ChemBase ID: 271742
Molecular Formular: C21H21NO5
Molecular Mass: 367.39514
Monoisotopic Mass: 367.14197278
SMILES and InChIs

SMILES:
N1(C(=O)OCC2c3c(c4c2cccc4)cccc3)C(CC(=O)O)COCC1
Canonical SMILES:
OC(=O)CC1COCCN1C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H21NO5/c23-20(24)11-14-12-26-10-9-22(14)21(25)27-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,23,24)
InChIKey:
YSUBDIHIMSHFMI-UHFFFAOYSA-N

Cite this record

CBID:271742 http://www.chembase.cn/molecule-271742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid
2-(4-{[(9H-fluoren-9-yl)methoxy]carbonyl}morpholin-3-yl)acetic acid
IUPAC Traditional name
{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid
Synonyms
2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid
4-FMOC-3-CARBOXYMETHYL-MORPHOLINE
CAS Number
885273-95-0
MDL Number
MFCD04114893
PubChem SID
164327652
PubChem CID
50990550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50990550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1419406  H Acceptors
H Donor LogD (pH = 5.5) 1.4047288 
LogD (pH = 7.4) -0.2935995  Log P 2.7785082 
Molar Refractivity 98.424 cm3 Polarizability 39.48466 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.66 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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