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1217636-72-0 molecular structure
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tert-butyl N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride

ChemBase ID: 288603
Molecular Formular: C10H21ClN2O3
Molecular Mass: 252.73834
Monoisotopic Mass: 252.12407022
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N[C@H]1CN[C@H](CO)C1.Cl
Canonical SMILES:
OC[C@H]1NC[C@@H](C1)NC(=O)OC(C)(C)C.Cl
InChI:
InChI=1S/C10H20N2O3.ClH/c1-10(2,3)15-9(14)12-7-4-8(6-13)11-5-7;/h7-8,11,13H,4-6H2,1-3H3,(H,12,14);1H/t7-,8+;/m1./s1
InChIKey:
YNASECDCFXDYHN-WLYNEOFISA-N

Cite this record

CBID:288603 http://www.chembase.cn/molecule-288603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride
IUPAC Traditional name
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride
Synonyms
tert-Butyl ((3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl)carbamate hydrochloride
CAS Number
1217636-72-0
MDL Number
MFCD11042661
PubChem SID
180674134
PubChem CID
45072310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD209780 Please log in.
Data Source Data ID
PubChem 45072310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.575164  H Acceptors
H Donor LogD (pH = 5.5) -3.3916028 
LogD (pH = 7.4) -2.5942624  Log P -0.17989796 
Molar Refractivity 56.0453 cm3 Polarizability 22.50289 Å3
Polar Surface Area 70.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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