methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate

C28H29NO5 — CID 56642547

IUPACmethyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(OCc3ccccc3)cc2)[C@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C28H29NO5/c1-20-26(30)29(18-22-11-13-24(32-2)14-12-22)28(20,27(31)33-3)17-21-9-15-25(16-10-21)34-19-23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3/t20-,28+/m1/s1
InChIKeyJQYSDFRDDHOUQL-NGOKVRLYSA-N
MW459.54 g/mol
LogP4.41
Rot. Bonds9

About methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate

methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate (PubChem CID 56642547) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate
PubChem CID56642547
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namemethyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(OCc3ccccc3)cc2)[C@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C28H29NO5/c1-20-26(30)29(18-22-11-13-24(32-2)14-12-22)28(20,27(31)33-3)17-21-9-15-25(16-10-21)34-19-23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3/t20-,28+/m1/s1
InChIKeyJQYSDFRDDHOUQL-NGOKVRLYSA-N
XLogP4.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate (CID 56642547) is methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate is COC(=O)[C@]1(Cc2ccc(OCc3ccccc3)cc2)[C@H](C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate?
The InChIKey is JQYSDFRDDHOUQL-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-20-26(30)29(18-22-11-13-24(32-2)14-12-22)28(20,27(31)33-3)17-21-9-15-25(16-10-21)34-19-23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3/t20-,28+/m1/s1.
What are the key properties of methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate?
methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]azetidine-2-carboxylate is sourced from PubChem (CID 56642547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).