tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C17H24N2O4 — CID 126818961

IUPACtert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)Cc1ccoc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-13-4-5-14(19)9-18(13)15(20)8-12-6-7-22-11-12/h6-7,11,13-14H,4-5,8-10H2,1-3H3
InChIKeyUTYMBTPUSYYYPH-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 126818961) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID126818961
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)Cc1ccoc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-13-4-5-14(19)9-18(13)15(20)8-12-6-7-22-11-12/h6-7,11,13-14H,4-5,8-10H2,1-3H3
InChIKeyUTYMBTPUSYYYPH-UHFFFAOYSA-N
XLogP2.43
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 126817264
tert-butyl 3-[2-(furan-3-yl)acetyl]morpholine-4-carboxylate
CID 103554111
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 3-[1-amino-2-(furan-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092663
tert-butyl 3-(furan-3-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 104954244
tert-butyl (4S)-4-(furan-3-ylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25224151
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 170423570
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (1R,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 58190382
tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 176698130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 126818961) is tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)Cc1ccoc1.
What is the InChIKey of tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is UTYMBTPUSYYYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-13-4-5-14(19)9-18(13)15(20)8-12-6-7-22-11-12/h6-7,11,13-14H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 126818961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).