3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate

C18H14NO5- — CID 6957873

IUPAC3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate
SMILESO=C1C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C18H15NO5/c20-15-10-14(16(24-15)11-5-2-1-3-6-11)17(21)19-13-8-4-7-12(9-13)18(22)23/h1-9,14,16H,10H2,(H,19,21)(H,22,23)/p-1/t14-,16-/m1/s1
InChIKeyZLKSYHINXQLYIC-GDBMZVCRSA-M
MW324.31 g/mol
LogP1.29
Rot. Bonds4

About 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate

3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate (PubChem CID 6957873) has the molecular formula C18H14NO5- and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate
PubChem CID6957873
Molecular FormulaC18H14NO5-
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate
SMILESO=C1C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C18H15NO5/c20-15-10-14(16(24-15)11-5-2-1-3-6-11)17(21)19-13-8-4-7-12(9-13)18(22)23/h1-9,14,16H,10H2,(H,19,21)(H,22,23)/p-1/t14-,16-/m1/s1
InChIKeyZLKSYHINXQLYIC-GDBMZVCRSA-M
XLogP1.29
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid
CID 845236
N-(4-bromophenyl)-5-oxo-2-phenyloxolane-3-carboxamide
CID 2827348
(2S,3S)-N-(4-chlorophenyl)-5-oxo-2-phenyloxolane-3-carboxamide
CID 7301249
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
(2R,3S)-N-(4-ethoxyphenyl)-5-oxo-2-phenyloxolane-3-carboxamide
CID 975811
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
3-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004553
2-(3-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 102547443
1-N-(3-chlorophenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140819
trans-(1R,2R)-N-(3-acetylphenyl)-2-methylcyclopropane-1-carboxamide
CID 2111342

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate?
The IUPAC name of 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate (CID 6957873) is 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate.
What is the SMILES notation for 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate?
The canonical SMILES for 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate is O=C1C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)[C@@H](c2ccccc2)O1.
What is the InChIKey of 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate?
The InChIKey is ZLKSYHINXQLYIC-GDBMZVCRSA-M. The full InChI is InChI=1S/C18H15NO5/c20-15-10-14(16(24-15)11-5-2-1-3-6-11)17(21)19-13-8-4-7-12(9-13)18(22)23/h1-9,14,16H,10H2,(H,19,21)(H,22,23)/p-1/t14-,16-/m1/s1.
What are the key properties of 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate?
3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate has a molecular weight of 324.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate is sourced from PubChem (CID 6957873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).