methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate

C21H23NO5 — CID 56642673

IUPACmethyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)cc2)[C@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H23NO5/c1-14-19(24)22(13-16-6-10-18(26-2)11-7-16)21(14,20(25)27-3)12-15-4-8-17(23)9-5-15/h4-11,14,23H,12-13H2,1-3H3/t14-,21+/m1/s1
InChIKeyLZHPISSQSSJKAT-SZNDQCEHSA-N
MW369.42 g/mol
LogP2.53
Rot. Bonds6

About methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate

methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate (PubChem CID 56642673) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate
PubChem CID56642673
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)cc2)[C@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H23NO5/c1-14-19(24)22(13-16-6-10-18(26-2)11-7-16)21(14,20(25)27-3)12-15-4-8-17(23)9-5-15/h4-11,14,23H,12-13H2,1-3H3/t14-,21+/m1/s1
InChIKeyLZHPISSQSSJKAT-SZNDQCEHSA-N
XLogP2.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate (CID 56642673) is methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)cc2)[C@H](C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate?
The InChIKey is LZHPISSQSSJKAT-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14-19(24)22(13-16-6-10-18(26-2)11-7-16)21(14,20(25)27-3)12-15-4-8-17(23)9-5-15/h4-11,14,23H,12-13H2,1-3H3/t14-,21+/m1/s1.
What are the key properties of methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate?
methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 56642673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).