tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

C24H27NO6 — CID 10502489

IUPACtert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(N2C(=O)[C@@H](Cc3ccc(OC(C)=O)cc3)[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H27NO6/c1-15(26)30-19-10-6-16(7-11-19)14-20-21(23(28)31-24(2,3)4)25(22(20)27)17-8-12-18(29-5)13-9-17/h6-13,20-21H,14H2,1-5H3/t20-,21-/m0/s1
InChIKeyCDCWFHCEBLVFSE-SFTDATJTSA-N
MW425.48 g/mol
LogP3.54
Rot. Bonds6

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

tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (PubChem CID 10502489) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
PubChem CID10502489
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nametert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(N2C(=O)[C@@H](Cc3ccc(OC(C)=O)cc3)[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H27NO6/c1-15(26)30-19-10-6-16(7-11-19)14-20-21(23(28)31-24(2,3)4)25(22(20)27)17-8-12-18(29-5)13-9-17/h6-13,20-21H,14H2,1-5H3/t20-,21-/m0/s1
InChIKeyCDCWFHCEBLVFSE-SFTDATJTSA-N
XLogP3.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (CID 10502489) is tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is COc1ccc(N2C(=O)[C@@H](Cc3ccc(OC(C)=O)cc3)[C@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is CDCWFHCEBLVFSE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27NO6/c1-15(26)30-19-10-6-16(7-11-19)14-20-21(23(28)31-24(2,3)4)25(22(20)27)17-8-12-18(29-5)13-9-17/h6-13,20-21H,14H2,1-5H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 10502489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).