ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate

C21H23N5O3 — CID 7242064

IUPACethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2[C@H](c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C21H23N5O3/c1-2-29-21(27)17-8-10-18(11-9-17)26-20(22-23-24-26)19(16-6-4-3-5-7-16)25-12-14-28-15-13-25/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1
InChIKeyUPJQAMIKAPLXOB-IBGZPJMESA-N
MW393.45 g/mol
LogP2.26
Rot. Bonds6

About ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate

ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate (PubChem CID 7242064) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate
PubChem CID7242064
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Nameethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2[C@H](c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C21H23N5O3/c1-2-29-21(27)17-8-10-18(11-9-17)26-20(22-23-24-26)19(16-6-4-3-5-7-16)25-12-14-28-15-13-25/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1
InChIKeyUPJQAMIKAPLXOB-IBGZPJMESA-N
XLogP2.26
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate
CID 41068641
2-[5-[morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]-N-propan-2-ylacetamide
CID 86285524
ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
CID 680324
N-tert-butyl-2-[5-[morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]acetamide
CID 86284396
4-[2-[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]ethyl]morpholine
CID 53300936
ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate
CID 26451946
(4-morpholin-4-ylphenyl)-(1-phenyltetrazol-5-yl)methanamine
CID 134836088
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]acetamide
CID 126425349
ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82227969
ethyl (2R,3S)-3-amino-2-morpholin-4-yl-3-phenylpropanoate
CID 101092086
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine
CID 95047119

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate (CID 7242064) is ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nnnc2[C@H](c2ccccc2)N2CCOCC2)cc1.
What is the InChIKey of ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate?
The InChIKey is UPJQAMIKAPLXOB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N5O3/c1-2-29-21(27)17-8-10-18(11-9-17)26-20(22-23-24-26)19(16-6-4-3-5-7-16)25-12-14-28-15-13-25/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1.
What are the key properties of ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate?
ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate has a molecular weight of 393.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 7242064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).