ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

C17H23NO5 — CID 70322331

IUPACethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCCCCO[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H23NO5/c1-4-6-11-23-15-14(17(20)22-5-2)18(16(15)19)12-7-9-13(21-3)10-8-12/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyCYKFEBGIZIWFPM-GJZGRUSLSA-N
MW321.37 g/mol
LogP2.16
Rot. Bonds8

About ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (PubChem CID 70322331) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
PubChem CID70322331
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCCCCO[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H23NO5/c1-4-6-11-23-15-14(17(20)22-5-2)18(16(15)19)12-7-9-13(21-3)10-8-12/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyCYKFEBGIZIWFPM-GJZGRUSLSA-N
XLogP2.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (CID 70322331) is ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is CCCCO[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is CYKFEBGIZIWFPM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-6-11-23-15-14(17(20)22-5-2)18(16(15)19)12-7-9-13(21-3)10-8-12/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 70322331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).