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1212158-80-9 molecular structure
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(3S,4S)-4-(propan-2-yloxy)pyrrolidin-3-ol

ChemBase ID: 308851
Molecular Formular: C7H15NO2
Molecular Mass: 145.1995
Monoisotopic Mass: 145.11027873
SMILES and InChIs

SMILES:
[C@H]1([C@H](CNC1)O)OC(C)C
Canonical SMILES:
CC(O[C@H]1CNC[C@@H]1O)C
InChI:
InChI=1S/C7H15NO2/c1-5(2)10-7-4-8-3-6(7)9/h5-9H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKey:
CMFYPRVQVHPARR-BQBZGAKWSA-N

Cite this record

CBID:308851 http://www.chembase.cn/molecule-308851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-4-(propan-2-yloxy)pyrrolidin-3-ol
IUPAC Traditional name
(3S,4S)-4-isopropoxypyrrolidin-3-ol
Synonyms
trans-4-isopropoxy-3-pyrrolidinol
CAS Number
1212158-80-9
MDL Number
MFCD12198495

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4113243  LogD (pH = 7.4) -2.5220075 
Log P -0.20856382  Molar Refractivity 38.568 cm3
Polarizability 15.740703 Å3 Polar Surface Area 41.49 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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