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147900-46-7 molecular structure
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(1r,4r)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

ChemBase ID: 38515
Molecular Formular: C22H23NO4
Molecular Mass: 365.42232
Monoisotopic Mass: 365.16270822
SMILES and InChIs

SMILES:
C1[C@H](CC[C@@H](C1)C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@@H]1CC[C@H](CC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C22H23NO4/c24-21(25)14-9-11-15(12-10-14)23-22(26)27-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20H,9-13H2,(H,23,26)(H,24,25)/t14-,15-
InChIKey:
RIZQTCLNVHZQOO-SHTZXODSSA-N

Cite this record

CBID:38515 http://www.chembase.cn/molecule-38515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,4r)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
IUPAC Traditional name
(1r,4r)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
Synonyms
trans-4-(Fmoc-amino)cyclohexanecarboxylic acid
trans-4-(fluorenylmethoxycarbonylamino)cyclohexanecarboxylic acid
Fmoc-trans-4-aminocyclohexane-1-carboxylic acid
反-4-Fmoc-氨基环己烷甲酸
CAS Number
147900-46-7
MDL Number
MFCD01862343
Beilstein Number
8455175
PubChem SID
24888078
161001822
PubChem CID
2756173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.17369  H Acceptors
H Donor LogD (pH = 5.5) 2.6769683 
LogD (pH = 7.4) 0.9694  Log P 4.0205846 
Molar Refractivity 101.2527 cm3 Polarizability 40.633385 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>95% expand Show data source
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C22H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 83067 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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