ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate

C27H33NO6 — CID 102054571

IUPACethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)[C@H](CC(=O)OC(C)(C)C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C27H33NO6/c1-6-33-25(31)27(17-19-10-8-7-9-11-19)22(16-23(29)34-26(2,3)4)24(30)28(27)18-20-12-14-21(32-5)15-13-20/h7-15,22H,6,16-18H2,1-5H3/t22-,27+/m1/s1
InChIKeyQFMVGHZQWVQOHF-AMGIVPHBSA-N
MW467.56 g/mol
LogP3.93
Rot. Bonds9

About ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate

ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 102054571) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate
PubChem CID102054571
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Nameethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)[C@H](CC(=O)OC(C)(C)C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C27H33NO6/c1-6-33-25(31)27(17-19-10-8-7-9-11-19)22(16-23(29)34-26(2,3)4)24(30)28(27)18-20-12-14-21(32-5)15-13-20/h7-15,22H,6,16-18H2,1-5H3/t22-,27+/m1/s1
InChIKeyQFMVGHZQWVQOHF-AMGIVPHBSA-N
XLogP3.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate (CID 102054571) is ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)[C@H](CC(=O)OC(C)(C)C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is QFMVGHZQWVQOHF-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H33NO6/c1-6-33-25(31)27(17-19-10-8-7-9-11-19)22(16-23(29)34-26(2,3)4)24(30)28(27)18-20-12-14-21(32-5)15-13-20/h7-15,22H,6,16-18H2,1-5H3/t22-,27+/m1/s1.
What are the key properties of ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate?
ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 102054571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).