benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

C23H25NO5 — CID 11090544

IUPACbenzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)CC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO5/c1-14(21-20(15(2)25)23(28)24-21)18(26)13-19(27)29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,20-22,25H,13H2,1-2H3,(H,24,28)/t14-,15+,20+,21+/m0/s1
InChIKeyMAFORPIDYBNGEJ-REABXYAWSA-N
MW395.46 g/mol
LogP2.41
Rot. Bonds8

About benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (PubChem CID 11090544) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.

Molecular Properties

Compound Namebenzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
PubChem CID11090544
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namebenzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)CC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO5/c1-14(21-20(15(2)25)23(28)24-21)18(26)13-19(27)29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,20-22,25H,13H2,1-2H3,(H,24,28)/t14-,15+,20+,21+/m0/s1
InChIKeyMAFORPIDYBNGEJ-REABXYAWSA-N
XLogP2.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Butanoic acid, 3-(benzyloxycarbonylamino)-2-(alpha-hydroxybenzyl)-, methyl ester
CID 561615
benzhydryl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 9821919
(2S)-2-(2-methoxyethoxymethyl)-3-[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
CID 9957192
(3S)-3-[(2S)-5-benzyloxycarbonyl-2-{(3S)-3-hydroxy-15-methylhexadecanoylamino}pentanoyl]oxy-15-methylhexadecanamide
CID 10533287
tert-butyl 3-({(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-2-azetidinyl}acetyl)benzoate
CID 11688567
4-(3-Benzyloxycarbonyl-2-oxopropyl)-azetidin-2-one
CID 12795462
benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate
CID 12795463
(5R, 6S) benzyl 6-[(R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]heptan-3,7-dione-2-carboxylate
CID 12848997
Benzyl 6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione-2-carboxylate
CID 12848998
(3SR,4RS)-3-[1(SR)-hydroxyethyl]-2-oxoazetidine-4-yl-acetic acid benzyl ester
CID 13018169
benzyl 2-[(2R,3S)-3-[(1S)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetate
CID 13018171
(3S,4S)-4-(1-(R)-carboxyethyl)-3-(1-(R)-benzyloxycarbonyloxyethyl)-2-azetidinone
CID 13960430

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The IUPAC name of benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (CID 11090544) is benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.
What is the SMILES notation for benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The canonical SMILES for benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)CC(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The InChIKey is MAFORPIDYBNGEJ-REABXYAWSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14(21-20(15(2)25)23(28)24-21)18(26)13-19(27)29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,20-22,25H,13H2,1-2H3,(H,24,28)/t14-,15+,20+,21+/m0/s1.
What are the key properties of benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate has a molecular weight of 395.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is sourced from PubChem (CID 11090544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).