tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H30FN3O2 — CID 167443690

IUPACtert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)Cc1cc(F)c(C#N)c(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H30FN3O2/c1-14(2)8-15-9-19(23)18(11-24)20(10-15)25-12-16-6-7-17(13-25)26(16)21(27)28-22(3,4)5/h9-10,14,16-17H,6-8,12-13H2,1-5H3
InChIKeyYMEWOYLICTWAKX-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167443690) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167443690
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Nametert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)Cc1cc(F)c(C#N)c(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H30FN3O2/c1-14(2)8-15-9-19(23)18(11-24)20(10-15)25-12-16-6-7-17(13-25)26(16)21(27)28-22(3,4)5/h9-10,14,16-17H,6-8,12-13H2,1-5H3
InChIKeyYMEWOYLICTWAKX-UHFFFAOYSA-N
XLogP4.48
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 175839399
tert-butyl 3-[4-(1-cyanoethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167150532
tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809930
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 3-[[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123632921
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-methylcarbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130281036
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 146349654
2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
CID 171779887
tert-butyl 3-(3-fluoro-4-formyl-5-hydroxyphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 137480736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167443690) is tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)Cc1cc(F)c(C#N)c(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YMEWOYLICTWAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-14(2)8-15-9-19(23)18(11-24)20(10-15)25-12-16-6-7-17(13-25)26(16)21(27)28-22(3,4)5/h9-10,14,16-17H,6-8,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167443690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).