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1260608-94-3 molecular structure
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tert-butyl (3S,4S)-3-(aminomethyl)-4-(2-methylphenyl)pyrrolidine-1-carboxylate

ChemBase ID: 800039
Molecular Formular: C17H26N2O2
Molecular Mass: 290.40054
Monoisotopic Mass: 290.19942808
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@H](C1)c1c(cccc1)C)CN)C(=O)OC(C)(C)C
Canonical SMILES:
NC[C@H]1CN(C[C@@H]1c1ccccc1C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H26N2O2/c1-12-7-5-6-8-14(12)15-11-19(10-13(15)9-18)16(20)21-17(2,3)4/h5-8,13,15H,9-11,18H2,1-4H3/t13-,15-/m0/s1
InChIKey:
WKTXQPKDJJGJBM-ZFWWWQNUSA-N

Cite this record

CBID:800039 http://www.chembase.cn/molecule-800039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S,4S)-3-(aminomethyl)-4-(2-methylphenyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S,4S)-3-(aminomethyl)-4-(2-methylphenyl)pyrrolidine-1-carboxylate
Synonyms
(3S,4S)-tert-butyl 3-(aminomethyl)-4-o-tolylpyrrolidine-1-carboxylate
CAS Number
1260608-94-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15427 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15427 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.62709826  LogD (pH = 7.4) 0.2175504 
Log P 2.3712795  Molar Refractivity 84.7963 cm3
Polarizability 33.206158 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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