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

C23H33N7O3 — CID 98111323

IUPACethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](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)/t18-,19-/m0/s1
InChIKeyFOODIZRFHBFNPF-OALUTQOASA-N
MW455.56 g/mol
LogP2.92
Rot. Bonds6

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

ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate (PubChem CID 98111323) has the molecular formula C23H33N7O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
PubChem CID98111323
Molecular FormulaC23H33N7O3
Molecular Weight455.56 g/mol
Exact Mass455.26
IUPAC Nameethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](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)/t18-,19-/m0/s1
InChIKeyFOODIZRFHBFNPF-OALUTQOASA-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-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
CID 98111330
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate
CID 72940176
ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
CID 47039944
2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076099
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 25303998
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 4-[[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]amino]benzoate
CID 108500096
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119672434
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate (CID 98111323) is ethyl 4-[[(1S,5S)-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-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2nnnn2C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The InChIKey is FOODIZRFHBFNPF-OALUTQOASA-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)/t18-,19-/m0/s1.
What are the key properties of ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
ethyl 4-[[(1S,5S)-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-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 98111323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).