methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate

C21H23NO5 — CID 57225843

IUPACmethyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate
SMILESCCOC(C)O[C@@]1(C(=O)OC)C(=O)N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO5/c1-4-26-15(2)27-21(20(24)25-3)18(16-11-7-5-8-12-16)22(19(21)23)17-13-9-6-10-14-17/h5-15,18H,4H2,1-3H3/t15?,18-,21+/m0/s1
InChIKeyMLGQOXBMGKQKOQ-RJJXBHFZSA-N
MW369.42 g/mol
LogP3.09
Rot. Bonds7

About methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate

methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate (PubChem CID 57225843) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate
PubChem CID57225843
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate
SMILESCCOC(C)O[C@@]1(C(=O)OC)C(=O)N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO5/c1-4-26-15(2)27-21(20(24)25-3)18(16-11-7-5-8-12-16)22(19(21)23)17-13-9-6-10-14-17/h5-15,18H,4H2,1-3H3/t15?,18-,21+/m0/s1
InChIKeyMLGQOXBMGKQKOQ-RJJXBHFZSA-N
XLogP3.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate (CID 57225843) is methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate is CCOC(C)O[C@@]1(C(=O)OC)C(=O)N(c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate?
The InChIKey is MLGQOXBMGKQKOQ-RJJXBHFZSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-26-15(2)27-21(20(24)25-3)18(16-11-7-5-8-12-16)22(19(21)23)17-13-9-6-10-14-17/h5-15,18H,4H2,1-3H3/t15?,18-,21+/m0/s1.
What are the key properties of methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate?
methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate is sourced from PubChem (CID 57225843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).