Home > Compound List > Compound details
1260617-40-0 molecular structure
click picture or here to close

tert-butyl N-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbamate

ChemBase ID: 799951
Molecular Formular: C15H20F2N2O2
Molecular Mass: 298.3283064
Monoisotopic Mass: 298.14928433
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1c(cc(cc1)F)F
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1ccc(cc1F)F
InChI:
InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-13-8-18-7-11(13)10-5-4-9(16)6-12(10)17/h4-6,11,13,18H,7-8H2,1-3H3,(H,19,20)/t11-,13+/m0/s1
InChIKey:
KYXQJIRLQNFANS-WCQYABFASA-N

Cite this record

CBID:799951 http://www.chembase.cn/molecule-799951.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbamate
Synonyms
tert-butyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-ylcarbamate
CAS Number
1260617-40-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15338 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15338 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.969949  H Acceptors
H Donor LogD (pH = 5.5) -0.85619277 
LogD (pH = 7.4) 0.01047734  Log P 2.3489683 
Molar Refractivity 75.027 cm3 Polarizability 29.003273 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle