Home > Compound List > Compound details
405887-36-7 molecular structure
click picture or here to close

tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate

ChemBase ID: 799242
Molecular Formular: C15H20N2O5
Molecular Mass: 308.3297
Monoisotopic Mass: 308.13722175
SMILES and InChIs

SMILES:
N1(CC(CC1)Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(C1)Oc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
InChI:
InChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-9-8-13(10-16)21-12-6-4-11(5-7-12)17(19)20/h4-7,13H,8-10H2,1-3H3
InChIKey:
SGQPXIZHVCLLRP-UHFFFAOYSA-N

Cite this record

CBID:799242 http://www.chembase.cn/molecule-799242.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
Synonyms
3-(4-Nitro-phenoxy)-pyrrolidine-1-carboxylic acid tert-butyl ester
CAS Number
405887-36-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13610 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13610 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) 2.6225502  LogD (pH = 7.4) 2.6225502 
Log P 2.6225502  Molar Refractivity 79.1278 cm3
Polarizability 30.683287 Å3 Polar Surface Area 81.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% 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