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199175-10-5 molecular structure
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tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate

ChemBase ID: 801100
Molecular Formular: C10H20N2O2
Molecular Mass: 200.278
Monoisotopic Mass: 200.15247789
SMILES and InChIs

SMILES:
N1(C[C@@H](CC1)CN)C(=O)OC(C)(C)C
Canonical SMILES:
NC[C@@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7,11H2,1-3H3/t8-/m0/s1
InChIKey:
OGCCBDIYOAFOGK-QMMMGPOBSA-N

Cite this record

CBID:801100 http://www.chembase.cn/molecule-801100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
Synonyms
(S)-3-Aminomethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CAS Number
199175-10-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17394 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17394 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) -2.6501505  LogD (pH = 7.4) -1.9358399 
Log P 0.35908118  Molar Refractivity 55.1885 cm3
Polarizability 21.854008 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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