tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C18H26N2O4 — CID 71861422

IUPACtert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCc1ccoc1C(=O)N1CCC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-12-8-10-23-15(12)16(21)19-9-7-13-5-6-14(11-19)20(13)17(22)24-18(2,3)4/h8,10,13-14H,5-7,9,11H2,1-4H3
InChIKeyQDUNWWVQBCRNGC-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.20
Rot. Bonds1

About tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 71861422) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID71861422
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCc1ccoc1C(=O)N1CCC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-12-8-10-23-15(12)16(21)19-9-7-13-5-6-14(11-19)20(13)17(22)24-18(2,3)4/h8,10,13-14H,5-7,9,11H2,1-4H3
InChIKeyQDUNWWVQBCRNGC-UHFFFAOYSA-N
XLogP3.20
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 71861422) is tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is Cc1ccoc1C(=O)N1CCC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is QDUNWWVQBCRNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12-8-10-23-15(12)16(21)19-9-7-13-5-6-14(11-19)20(13)17(22)24-18(2,3)4/h8,10,13-14H,5-7,9,11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 71861422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).