4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid

C21H22N2O5 — CID 10429981

IUPAC4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCC[C@]1(C)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O5/c1-3-21(2)18(26)23(20(27)22-13-14-7-5-4-6-8-14)19(21)28-16-11-9-15(10-12-16)17(24)25/h4-12,19H,3,13H2,1-2H3,(H,22,27)(H,24,25)/t19-,21-/m1/s1
InChIKeyDZHKGYPDWJRPGC-TZIWHRDSSA-N
MW382.42 g/mol
LogP3.26
Rot. Bonds6

About 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid

4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid (PubChem CID 10429981) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid
PubChem CID10429981
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCC[C@]1(C)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O5/c1-3-21(2)18(26)23(20(27)22-13-14-7-5-4-6-8-14)19(21)28-16-11-9-15(10-12-16)17(24)25/h4-12,19H,3,13H2,1-2H3,(H,22,27)(H,24,25)/t19-,21-/m1/s1
InChIKeyDZHKGYPDWJRPGC-TZIWHRDSSA-N
XLogP3.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1-(benzylcarbamoyl)-3,3-dimethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10093833
tert-butyl 4-[(2S,3R)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10324177
tert-butyl 4-[(2S,3S)-3-benzyl-1-(benzylcarbamoyl)-3-ethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10481593
4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid
CID 10479667
4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid
CID 11741449
N-benzyl-3,3-diethyl-2-oxo-4-[(E)-1-phenylethylideneamino]oxyazetidine-1-carboxamide
CID 10430684
benzyl 4-[[1-(benzylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxymethyl]benzoate
CID 10458654
4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid
CID 68732322
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate
CID 68732205
4-[[[4-(4-methylphenoxy)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021103
N-benzyl-2-[4-[(1S)-1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide
CID 67594078

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid (CID 10429981) is 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid is CC[C@]1(C)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid?
The InChIKey is DZHKGYPDWJRPGC-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-21(2)18(26)23(20(27)22-13-14-7-5-4-6-8-14)19(21)28-16-11-9-15(10-12-16)17(24)25/h4-12,19H,3,13H2,1-2H3,(H,22,27)(H,24,25)/t19-,21-/m1/s1.
What are the key properties of 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid?
4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-1-(benzylcarbamoyl)-3-ethyl-3-methyl-4-oxoazetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 10429981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).