ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate

C23H33NO6 — CID 11546241

IUPACditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate
SMILESC[C@H](c1ccccc1)N1C(=O)[C@H]([C@@H](C)O)C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO6/c1-14(16-12-10-9-11-13-16)24-18(26)17(15(2)25)23(24,19(27)29-21(3,4)5)20(28)30-22(6,7)8/h9-15,17,25H,1-8H3/t14-,15-,17+/m1/s1
InChIKeySCMHSNFJMMKNOH-INMHGKMJSA-N
MW419.52 g/mol
LogP3.01
Rot. Bonds5

About ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate

ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate (PubChem CID 11546241) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate
PubChem CID11546241
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Nameditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate
SMILESC[C@H](c1ccccc1)N1C(=O)[C@H]([C@@H](C)O)C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO6/c1-14(16-12-10-9-11-13-16)24-18(26)17(15(2)25)23(24,19(27)29-21(3,4)5)20(28)30-22(6,7)8/h9-15,17,25H,1-8H3/t14-,15-,17+/m1/s1
InChIKeySCMHSNFJMMKNOH-INMHGKMJSA-N
XLogP3.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate with MolForge

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Related Compounds

Diethyl 1-benzyl-4-oxoazetidine-2,2-dicarboxylate
CID 13505935
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
CID 134835197
methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
CID 134943582
methyl (2S,3S)-3-methoxy-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate
CID 100915456
Diethyl 1-benzyl-3-methyl-4-oxoazetidine-2,2-dicarboxylate
CID 101868647
Diethyl 1-benzyl-3,3-dimethyl-4-oxoazetidine-2,2-dicarboxylate
CID 101868649
Diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate
CID 13422985
Diethyl 1-benzhydryl-4-oxoazetidine-2,2-dicarboxylate
CID 13505930
(2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid
CID 18600863
1-Benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid
CID 20255278
3-Acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylic acid
CID 20255283
ethyl (2S,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylate
CID 54465263

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate?
The IUPAC name of ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate (CID 11546241) is ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate?
The canonical SMILES for ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate is C[C@H](c1ccccc1)N1C(=O)[C@H]([C@@H](C)O)C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate?
The InChIKey is SCMHSNFJMMKNOH-INMHGKMJSA-N. The full InChI is InChI=1S/C23H33NO6/c1-14(16-12-10-9-11-13-16)24-18(26)17(15(2)25)23(24,19(27)29-21(3,4)5)20(28)30-22(6,7)8/h9-15,17,25H,1-8H3/t14-,15-,17+/m1/s1.
What are the key properties of ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate?
ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate has a molecular weight of 419.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate is sourced from PubChem (CID 11546241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).