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884048-45-7 molecular structure
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(3S,4R)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

ChemBase ID: 76089
Molecular Formular: C16H21NO4
Molecular Mass: 291.34224
Monoisotopic Mass: 291.14705816
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)C[C@@H](C(=O)O)[C@@H](C1)c1ccccc1
Canonical SMILES:
O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKey:
KEWYECRQALNJJM-QWHCGFSZSA-N

Cite this record

CBID:76089 http://www.chembase.cn/molecule-76089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
Synonyms
1-[(tert-Butyl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
(±)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
(3S,4R)-1-(TERT-BUTOXYCARBONYL)-4-PHENYLPYRROLIDINE-3-CARBOXYLIC ACID
(+/-)-反-N-Boc-4-苯基吡咯烷-3-羧酸
CAS Number
884048-45-7
MDL Number
MFCD02089475
PubChem SID
162041007
PubChem CID
2762094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.448699  H Acceptors
H Donor LogD (pH = 5.5) 1.2867101 
LogD (pH = 7.4) -0.4764507  Log P 2.3735409 
Molar Refractivity 77.882 cm3 Polarizability 30.448608 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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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

INTERNET

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