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

C17H14N4O3 — CID 30825028

IUPAC[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-12(16(22)13-6-3-2-4-7-13)24-17(23)14-8-5-9-15(10-14)21-11-18-19-20-21/h2-12H,1H3/t12-/m1/s1
InChIKeyPNKJRJKWWMWTBK-GFCCVEGCSA-N
MW322.32 g/mol
LogP2.09
Rot. Bonds5

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

[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate (PubChem CID 30825028) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
PubChem CID30825028
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-12(16(22)13-6-3-2-4-7-13)24-17(23)14-8-5-9-15(10-14)21-11-18-19-20-21/h2-12H,1H3/t12-/m1/s1
InChIKeyPNKJRJKWWMWTBK-GFCCVEGCSA-N
XLogP2.09
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
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[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate
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[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080808
[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
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[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 46795458
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
(2S)-N-phenyl-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705759
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
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[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 41195211
N-[(2R)-2-phenylpropyl]-3-(tetrazol-1-yl)benzamide
CID 93240510
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7261397
N-(1-methoxypropan-2-yl)-3-(tetrazol-1-yl)benzamide
CID 47005557

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate (CID 30825028) is [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate is C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is PNKJRJKWWMWTBK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-12(16(22)13-6-3-2-4-7-13)24-17(23)14-8-5-9-15(10-14)21-11-18-19-20-21/h2-12H,1H3/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate?
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 322.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 30825028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).