methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate

C19H22N2O5 — CID 10522374

IUPACmethyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/C)N[C@@H]1C(=O)N(CC(=O)OC)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H22N2O5/c1-13(11-16(22)25-2)20-18-15(10-9-14-7-5-4-6-8-14)21(19(18)24)12-17(23)26-3/h4-11,15,18,20H,12H2,1-3H3/b10-9+,13-11-/t15-,18+/m1/s1
InChIKeyVIZWQXFJQPETCJ-SIJHZDEESA-N
MW358.39 g/mol
LogP1.12
Rot. Bonds7

About methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate

methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate (PubChem CID 10522374) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
PubChem CID10522374
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namemethyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/C)N[C@@H]1C(=O)N(CC(=O)OC)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H22N2O5/c1-13(11-16(22)25-2)20-18-15(10-9-14-7-5-4-6-8-14)21(19(18)24)12-17(23)26-3/h4-11,15,18,20H,12H2,1-3H3/b10-9+,13-11-/t15-,18+/m1/s1
InChIKeyVIZWQXFJQPETCJ-SIJHZDEESA-N
XLogP1.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate?
The IUPAC name of methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate (CID 10522374) is methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate is COC(=O)/C=C(/C)N[C@@H]1C(=O)N(CC(=O)OC)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate?
The InChIKey is VIZWQXFJQPETCJ-SIJHZDEESA-N. The full InChI is InChI=1S/C19H22N2O5/c1-13(11-16(22)25-2)20-18-15(10-9-14-7-5-4-6-8-14)21(19(18)24)12-17(23)26-3/h4-11,15,18,20H,12H2,1-3H3/b10-9+,13-11-/t15-,18+/m1/s1.
What are the key properties of methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate?
methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 10522374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).