ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate

C16H20Cl2N5O3+ — CID 7424920

IUPACethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1[C@@H](c1ccc(Cl)cc1Cl)[NH+]1CCOCC1
InChIInChI=1S/C16H19Cl2N5O3/c1-2-26-14(24)10-23-16(19-20-21-23)15(22-5-7-25-8-6-22)12-4-3-11(17)9-13(12)18/h3-4,9,15H,2,5-8,10H2,1H3/p+1/t15-/m1/s1
InChIKeyRUMBHNADWOWERK-OAHLLOKOSA-O
MW401.27 g/mol
LogP0.55
Rot. Bonds6

About ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate

ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate (PubChem CID 7424920) has the molecular formula C16H20Cl2N5O3+ and a molecular weight of 401.27 g/mol. Its IUPAC name is ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate
PubChem CID7424920
Molecular FormulaC16H20Cl2N5O3+
Molecular Weight401.27 g/mol
Exact Mass400.09
IUPAC Nameethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1[C@@H](c1ccc(Cl)cc1Cl)[NH+]1CCOCC1
InChIInChI=1S/C16H19Cl2N5O3/c1-2-26-14(24)10-23-16(19-20-21-23)15(22-5-7-25-8-6-22)12-4-3-11(17)9-13(12)18/h3-4,9,15H,2,5-8,10H2,1H3/p+1/t15-/m1/s1
InChIKeyRUMBHNADWOWERK-OAHLLOKOSA-O
XLogP0.55
TPSA83.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate (CID 7424920) is ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1[C@@H](c1ccc(Cl)cc1Cl)[NH+]1CCOCC1.
What is the InChIKey of ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate?
The InChIKey is RUMBHNADWOWERK-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H19Cl2N5O3/c1-2-26-14(24)10-23-16(19-20-21-23)15(22-5-7-25-8-6-22)12-4-3-11(17)9-13(12)18/h3-4,9,15H,2,5-8,10H2,1H3/p+1/t15-/m1/s1.
What are the key properties of ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate has a molecular weight of 401.27 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(R)-(2,4-dichlorophenyl)-morpholin-4-ium-4-ylmethyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 7424920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).