4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid

C18H15NO5 — CID 845236

IUPAC4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid
SMILESO=C1C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C18H15NO5/c20-15-10-14(16(24-15)11-4-2-1-3-5-11)17(21)19-13-8-6-12(7-9-13)18(22)23/h1-9,14,16H,10H2,(H,19,21)(H,22,23)/t14-,16+/m1/s1
InChIKeyMTCQAHCLMSBPEB-ZBFHGGJFSA-N
MW325.32 g/mol
LogP2.63
Rot. Bonds4

About 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid

4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid (PubChem CID 845236) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid
PubChem CID845236
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid
SMILESO=C1C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C18H15NO5/c20-15-10-14(16(24-15)11-4-2-1-3-5-11)17(21)19-13-8-6-12(7-9-13)18(22)23/h1-9,14,16H,10H2,(H,19,21)(H,22,23)/t14-,16+/m1/s1
InChIKeyMTCQAHCLMSBPEB-ZBFHGGJFSA-N
XLogP2.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-5-oxo-2-phenyloxolane-3-carboxamide
CID 2827348
(2S,3S)-N-(4-chlorophenyl)-5-oxo-2-phenyloxolane-3-carboxamide
CID 7301249
(2R,3S)-N-(4-ethoxyphenyl)-5-oxo-2-phenyloxolane-3-carboxamide
CID 975811
3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate
CID 6957873
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-5-oxooxolane-3-carboxamide
CID 46949162
(2R,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-5-oxooxolane-3-carboxamide
CID 95166692
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
4-[(4-aminooxolane-3-carbonyl)amino]benzoic acid
CID 66238273
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
N-(4-acetylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 4205798

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid (CID 845236) is 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid is O=C1C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2ccccc2)O1.
What is the InChIKey of 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid?
The InChIKey is MTCQAHCLMSBPEB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H15NO5/c20-15-10-14(16(24-15)11-4-2-1-3-5-11)17(21)19-13-8-6-12(7-9-13)18(22)23/h1-9,14,16H,10H2,(H,19,21)(H,22,23)/t14-,16+/m1/s1.
What are the key properties of 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid?
4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 845236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).