tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate

C18H22FN3O3 — CID 162439920

IUPACtert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CC3CCC(C2)O3)c(C#N)cc1F
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)25-17(23)21-15-7-16(11(8-20)6-14(15)19)22-9-12-4-5-13(10-22)24-12/h6-7,12-13H,4-5,9-10H2,1-3H3,(H,21,23)
InChIKeyOCDARGFJTYQJAT-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate

tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate (PubChem CID 162439920) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate
PubChem CID162439920
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nametert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CC3CCC(C2)O3)c(C#N)cc1F
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)25-17(23)21-15-7-16(11(8-20)6-14(15)19)22-9-12-4-5-13(10-22)24-12/h6-7,12-13H,4-5,9-10H2,1-3H3,(H,21,23)
InChIKeyOCDARGFJTYQJAT-UHFFFAOYSA-N
XLogP3.41
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 107927608
tert-butyl (2R)-2-[(4-cyano-2,5-difluorophenyl)carbamoyl]morpholine-4-carboxylate
CID 130221249
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate
CID 18727097
tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
CID 166606828
2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 113295742
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate (CID 162439920) is tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CC3CCC(C2)O3)c(C#N)cc1F.
What is the InChIKey of tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate?
The InChIKey is OCDARGFJTYQJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-18(2,3)25-17(23)21-15-7-16(11(8-20)6-14(15)19)22-9-12-4-5-13(10-22)24-12/h6-7,12-13H,4-5,9-10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate?
tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate has a molecular weight of 347.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate is sourced from PubChem (CID 162439920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).