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224168-68-7 molecular structure
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tert-butyl (3S)-3-(iodomethyl)pyrrolidine-1-carboxylate

ChemBase ID: 806330
Molecular Formular: C10H18INO2
Molecular Mass: 311.15989
Monoisotopic Mass: 311.03822682
SMILES and InChIs

SMILES:
N1(C[C@H](CC1)CI)C(=O)OC(C)(C)C
Canonical SMILES:
IC[C@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKey:
DNUFVBGZKFHSDQ-MRVPVSSYSA-N

Cite this record

CBID:806330 http://www.chembase.cn/molecule-806330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-(iodomethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-(iodomethyl)pyrrolidine-1-carboxylate
Synonyms
3(S)-IODOMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
224168-68-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23849 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23849 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) 2.436328  LogD (pH = 7.4) 2.436328 
Log P 2.436328  Molar Refractivity 64.8142 cm3
Polarizability 25.403913 Å3 Polar Surface Area 29.54 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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