tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H27F2N3O2 — CID 139578277

IUPACtert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c(CCN)cc1F)C2
InChIInChI=1S/C19H27F2N3O2/c1-19(2,3)26-18(25)24-13-4-5-14(24)11-23(10-13)17-9-15(20)12(6-7-22)8-16(17)21/h8-9,13-14H,4-7,10-11,22H2,1-3H3
InChIKeyDXSPRIGRLIXISJ-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 139578277) has the molecular formula C19H27F2N3O2 and a molecular weight of 367.44 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID139578277
Molecular FormulaC19H27F2N3O2
Molecular Weight367.44 g/mol
Exact Mass367.21
IUPAC Nametert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c(CCN)cc1F)C2
InChIInChI=1S/C19H27F2N3O2/c1-19(2,3)26-18(25)24-13-4-5-14(24)11-23(10-13)17-9-15(20)12(6-7-22)8-16(17)21/h8-9,13-14H,4-7,10-11,22H2,1-3H3
InChIKeyDXSPRIGRLIXISJ-UHFFFAOYSA-N
XLogP3.05
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809930
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
CID 164518041
tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170308141
[1-[1-[4-(2-aminoethyl)-2,5-difluorophenyl]azetidin-3-yl]-2-methylpropan-2-yl]-methylcarbamic acid
CID 175202285
tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167443690
tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate
CID 175196167
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
tert-butyl 3-(3-fluoro-4-formyl-5-hydroxyphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 137480736
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170238998

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 139578277) is tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c(CCN)cc1F)C2.
What is the InChIKey of tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DXSPRIGRLIXISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O2/c1-19(2,3)26-18(25)24-13-4-5-14(24)11-23(10-13)17-9-15(20)12(6-7-22)8-16(17)21/h8-9,13-14H,4-7,10-11,22H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 139578277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).