3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid

C21H20N2O5 — CID 175101505

IUPAC3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)c1
InChIInChI=1S/C21H20N2O5/c24-19(13-14-4-3-5-15(12-14)20(25)26)22-10-8-16(9-11-22)23-17-6-1-2-7-18(17)28-21(23)27/h1-7,12,16H,8-11,13H2,(H,25,26)
InChIKeyWWZCJURYIHGCRQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.70
Rot. Bonds4

About 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid

3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid (PubChem CID 175101505) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid
PubChem CID175101505
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)c1
InChIInChI=1S/C21H20N2O5/c24-19(13-14-4-3-5-15(12-14)20(25)26)22-10-8-16(9-11-22)23-17-6-1-2-7-18(17)28-21(23)27/h1-7,12,16H,8-11,13H2,(H,25,26)
InChIKeyWWZCJURYIHGCRQ-UHFFFAOYSA-N
XLogP2.70
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
3-cyclopentyl-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82479715
3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 120691863
3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 155982468
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(5-phenyl-1,2,4-thiadiazol-3-yl)piperidine-1-carboxamide
CID 11154392
2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 12805065
3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid
CID 167806415
3-[[3-(piperazine-1-carbonyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 39161903
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
3-[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-1,3-benzoxazol-2-one
CID 141058042
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
methyl 2-oxo-3-(1-pentanoylpiperidin-4-yl)-1,3-benzoxazole-5-carboxylate
CID 46081496

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid (CID 175101505) is 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1cccc(CC(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)c1.
What is the InChIKey of 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is WWZCJURYIHGCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-19(13-14-4-3-5-15(12-14)20(25)26)22-10-8-16(9-11-22)23-17-6-1-2-7-18(17)28-21(23)27/h1-7,12,16H,8-11,13H2,(H,25,26).
What are the key properties of 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid?
3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 175101505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).