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199174-24-8 molecular structure
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tert-butyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

ChemBase ID: 813267
Molecular Formular: C10H19NO3
Molecular Mass: 201.26276
Monoisotopic Mass: 201.13649347
SMILES and InChIs

SMILES:
N1(C[C@H](CC1)CO)C(=O)OC(C)(C)C
Canonical SMILES:
OC[C@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
InChIKey:
HKIGXXRMJFUUKV-QMMMGPOBSA-N

Cite this record

CBID:813267 http://www.chembase.cn/molecule-813267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
Synonyms
(S)-TERT-BUTYL 3-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE
CAS Number
199174-24-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34492 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34492 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.428293  H Acceptors
H Donor LogD (pH = 5.5) 0.46596298 
LogD (pH = 7.4) 0.46596298  Log P 0.46596298 
Molar Refractivity 53.531 cm3 Polarizability 20.97339 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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