[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate

C18H17N5O3 — CID 27722281

IUPAC[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate
SMILESCN(C)C(=O)[C@H](OC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1
InChIInChI=1S/C18H17N5O3/c1-22(2)17(24)16(13-7-4-3-5-8-13)26-18(25)14-9-6-10-15(11-14)23-12-19-20-21-23/h3-12,16H,1-2H3/t16-/m1/s1
InChIKeyBJYSCPPETRIPGW-MRXNPFEDSA-N
MW351.37 g/mol
LogP1.65
Rot. Bonds5

About [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate (PubChem CID 27722281) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate
PubChem CID27722281
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate
SMILESCN(C)C(=O)[C@H](OC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1
InChIInChI=1S/C18H17N5O3/c1-22(2)17(24)16(13-7-4-3-5-8-13)26-18(25)14-9-6-10-15(11-14)23-12-19-20-21-23/h3-12,16H,1-2H3/t16-/m1/s1
InChIKeyBJYSCPPETRIPGW-MRXNPFEDSA-N
XLogP1.65
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate (CID 27722281) is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate is CN(C)C(=O)[C@H](OC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1.
What is the InChIKey of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is BJYSCPPETRIPGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22(2)17(24)16(13-7-4-3-5-8-13)26-18(25)14-9-6-10-15(11-14)23-12-19-20-21-23/h3-12,16H,1-2H3/t16-/m1/s1.
What are the key properties of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate?
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 351.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 27722281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).