ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate

C23H33N7O3 — CID 650751

IUPACethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C23H33N7O3/c1-5-33-21(31)15-6-8-16(9-7-15)24-22(32)25-17-12-18-10-11-19(13-17)29(18)14-20-26-27-28-30(20)23(2,3)4/h6-9,17-19H,5,10-14H2,1-4H3,(H2,24,25,32)
InChIKeyFOODIZRFHBFNPF-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.92
Rot. Bonds6

About ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate

ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate (PubChem CID 650751) has the molecular formula C23H33N7O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
PubChem CID650751
Molecular FormulaC23H33N7O3
Molecular Weight455.56 g/mol
Exact Mass455.26
IUPAC Nameethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C23H33N7O3/c1-5-33-21(31)15-6-8-16(9-7-15)24-22(32)25-17-12-18-10-11-19(13-17)29(18)14-20-26-27-28-30(20)23(2,3)4/h6-9,17-19H,5,10-14H2,1-4H3,(H2,24,25,32)
InChIKeyFOODIZRFHBFNPF-UHFFFAOYSA-N
XLogP2.92
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate (CID 650751) is ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The InChIKey is FOODIZRFHBFNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3/c1-5-33-21(31)15-6-8-16(9-7-15)24-22(32)25-17-12-18-10-11-19(13-17)29(18)14-20-26-27-28-30(20)23(2,3)4/h6-9,17-19H,5,10-14H2,1-4H3,(H2,24,25,32).
What are the key properties of ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate has a molecular weight of 455.56 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 650751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).