tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C18H24N2O3 — CID 177309388

IUPACtert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(C=O)cc1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)19-10-15-8-9-16(11-19)20(15)14-6-4-13(12-21)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyQCOPYIIVXYVBPV-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 177309388) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID177309388
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(C=O)cc1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)19-10-15-8-9-16(11-19)20(15)14-6-4-13(12-21)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyQCOPYIIVXYVBPV-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164540869
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 122507916
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587
tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139530896
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde
CID 161200137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 177309388) is tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(C=O)cc1.
What is the InChIKey of tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is QCOPYIIVXYVBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)19-10-15-8-9-16(11-19)20(15)14-6-4-13(12-21)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3.
What are the key properties of tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 177309388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).