4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid

C22H24N2O5 — CID 11741449

IUPAC4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCC1(CC)C(=O)N(C(=O)Nc2ccc(C)cc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N2O5/c1-4-22(5-2)19(27)24(21(28)23-16-10-6-14(3)7-11-16)20(22)29-17-12-8-15(9-13-17)18(25)26/h6-13,20H,4-5H2,1-3H3,(H,23,28)(H,25,26)
InChIKeyRMQGGMJTJPHOBA-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.28
Rot. Bonds6

About 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid

4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid (PubChem CID 11741449) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid
PubChem CID11741449
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCC1(CC)C(=O)N(C(=O)Nc2ccc(C)cc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N2O5/c1-4-22(5-2)19(27)24(21(28)23-16-10-6-14(3)7-11-16)20(22)29-17-12-8-15(9-13-17)18(25)26/h6-13,20H,4-5H2,1-3H3,(H,23,28)(H,25,26)
InChIKeyRMQGGMJTJPHOBA-UHFFFAOYSA-N
XLogP4.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,3-diethyl-1-(furan-2-ylmethylcarbamoyl)-4-oxoazetidin-2-yl]oxybenzoic acid
CID 10091533
4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid
CID 10479667
4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid
CID 68732322
(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid
CID 70075675
1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
CID 22843336
2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70075920
(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 57322201
2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid
CID 139666077
(2S)-3,3-diethyl-2-[4-[(1S)-1-hydroxy-2-methoxyethyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)but-3-enyl]-4-oxoazetidine-1-carboxamide
CID 70070206
(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 67912467
4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid
CID 57077287
4-[(2S)-3,3-diethyl-1-[(4-methylphenyl)methyl-propylcarbamoyl]-4-oxoazetidin-2-yl]oxy-2,6-dimethylbenzoic acid
CID 70092808

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid (CID 11741449) is 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid is CCC1(CC)C(=O)N(C(=O)Nc2ccc(C)cc2)C1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The InChIKey is RMQGGMJTJPHOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-22(5-2)19(27)24(21(28)23-16-10-6-14(3)7-11-16)20(22)29-17-12-8-15(9-13-17)18(25)26/h6-13,20H,4-5H2,1-3H3,(H,23,28)(H,25,26).
What are the key properties of 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid has a molecular weight of 396.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 11741449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).