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352530-40-6 molecular structure
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tert-butyl (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-1-carboxylate

ChemBase ID: 130611
Molecular Formular: C24H28N2O4
Molecular Mass: 408.49012
Monoisotopic Mass: 408.20490739
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CC[C@H](C1)NC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@@H]1CCN(C1)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H28N2O4/c1-24(2,3)30-23(28)26-13-12-16(14-26)25-22(27)29-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKey:
WTCWZRXHMNBOCY-MRXNPFEDSA-N

Cite this record

CBID:130611 http://www.chembase.cn/molecule-130611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-1-carboxylate
Synonyms
(R)-(-)-N-Boc-3-N-Fmoc-aminopyrrolidine
(R)-(-)-1-(叔丁氧羰基)-3-N-(9-芴甲氧羰基)氨基吡咯烷
(R)-(-)-N-Boc-3-N-Fmoc-氨基吡咯烷
CAS Number
352530-40-6
MDL Number
MFCD09751189
PubChem SID
162224889
24883793
PubChem CID
16217891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
650919 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.665803  H Acceptors
H Donor LogD (pH = 5.5) 3.865561 
LogD (pH = 7.4) 3.865561  Log P 3.865561 
Molar Refractivity 114.2847 cm3 Polarizability 45.708004 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-180 °C (DSC)(lit.) expand Show data source
96-100 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 650919 external link
包装
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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