methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate

C23H27NO4 — CID 56640859

IUPACmethyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate
SMILESCCCOc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C23H27NO4/c1-4-14-28-20-12-10-19(11-13-20)16-24-21(25)17(2)23(24,22(26)27-3)15-18-8-6-5-7-9-18/h5-13,17H,4,14-16H2,1-3H3/t17-,23+/m1/s1
InChIKeyJYVAWXBVUISXTK-HXOBKFHXSA-N
MW381.47 g/mol
LogP3.61
Rot. Bonds8

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

methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate (PubChem CID 56640859) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate
PubChem CID56640859
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namemethyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate
SMILESCCCOc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C23H27NO4/c1-4-14-28-20-12-10-19(11-13-20)16-24-21(25)17(2)23(24,22(26)27-3)15-18-8-6-5-7-9-18/h5-13,17H,4,14-16H2,1-3H3/t17-,23+/m1/s1
InChIKeyJYVAWXBVUISXTK-HXOBKFHXSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate (CID 56640859) is methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate is CCCOc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)OC)cc1.
What is the InChIKey of methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate?
The InChIKey is JYVAWXBVUISXTK-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-14-28-20-12-10-19(11-13-20)16-24-21(25)17(2)23(24,22(26)27-3)15-18-8-6-5-7-9-18/h5-13,17H,4,14-16H2,1-3H3/t17-,23+/m1/s1.
What are the key properties of methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate?
methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-propoxyphenyl)methyl]azetidine-2-carboxylate is sourced from PubChem (CID 56640859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).