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125893-97-2 molecular structure
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trimethylamine methyl (2S)-1-(boranylcarbonyl)pyrrolidine-2-carboxylate

ChemBase ID: 134186
Molecular Formular: C10H21BN2O3
Molecular Mass: 228.09634
Monoisotopic Mass: 228.16452294
SMILES and InChIs

SMILES:
BC(=O)N1CCC[C@H]1C(=O)OC.CN(C)C
Canonical SMILES:
CN(C)C.COC(=O)[C@@H]1CCCN1C(=O)B
InChI:
InChI=1S/C7H12BNO3.C3H9N/c1-12-6(10)5-3-2-4-9(5)7(8)11;1-4(2)3/h5H,2-4,8H2,1H3;1-3H3/t5-;/m0./s1
InChIKey:
CDDWTYRAHGQGIJ-JEDNCBNOSA-N

Cite this record

CBID:134186 http://www.chembase.cn/molecule-134186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethylamine methyl (2S)-1-(boranylcarbonyl)pyrrolidine-2-carboxylate
IUPAC Traditional name
trimethylamine methyl (2S)-1-(boranylcarbonyl)pyrrolidine-2-carboxylate
Synonyms
N-(Trimethylamine-boranecarbonyl)proline methyl ester
CAS Number
125893-97-2
MDL Number
MFCD00133555
PubChem SID
162228463
PubChem CID
14856773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T0286 external link Add to cart Please log in.
Data Source Data ID
PubChem 14856773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.43599066  LogD (pH = 7.4) 0.43599987 
Log P 0.436  Molar Refractivity 38.576 cm3
Polarizability 16.8922 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T0286 external link
Linkage
α-Boron analog of betaine-Pro methyl ester.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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