diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate

C22H31NO6 — CID 166440923

IUPACdiethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)C1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO6/c1-6-27-19(24)18(20(25)28-7-2)17(15-11-9-8-10-12-15)16-13-14-23(16)21(26)29-22(3,4)5/h8-12,16-18H,6-7,13-14H2,1-5H3
InChIKeyDBDCAWLAQDWQMU-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.52
Rot. Bonds7

About diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate

diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate (PubChem CID 166440923) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate
PubChem CID166440923
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Namediethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)C1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO6/c1-6-27-19(24)18(20(25)28-7-2)17(15-11-9-8-10-12-15)16-13-14-23(16)21(26)29-22(3,4)5/h8-12,16-18H,6-7,13-14H2,1-5H3
InChIKeyDBDCAWLAQDWQMU-UHFFFAOYSA-N
XLogP3.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44549112
[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549231
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550819
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44550951
Ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
CID 3071507
(2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 10073584
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550818
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550821
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550822
Hapalosin C
CID 168010336
1-tert-Butyl 4-ethyl 4-benzylpiperidine-1,4-dicarboxylate
CID 16218271
rac-(2R,3S)-1-((tert-butoxy)carbonyl)-3-phenylazetidine-2-carboxylic acid
CID 129387452

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate (CID 166440923) is diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)C1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate?
The InChIKey is DBDCAWLAQDWQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-6-27-19(24)18(20(25)28-7-2)17(15-11-9-8-10-12-15)16-13-14-23(16)21(26)29-22(3,4)5/h8-12,16-18H,6-7,13-14H2,1-5H3.
What are the key properties of diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate?
diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate has a molecular weight of 405.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate is sourced from PubChem (CID 166440923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).