methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate

C24H26N2O7 — CID 70343710

IUPACmethyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C\C1C(NC(=O)OCc2ccccc2)C(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C24H26N2O7/c1-30-18-10-9-17(20(13-18)31-2)14-26-19(11-12-21(27)32-3)22(23(26)28)25-24(29)33-15-16-7-5-4-6-8-16/h4-13,19,22H,14-15H2,1-3H3,(H,25,29)/b12-11-
InChIKeyIBDAYBLYLWOMLS-QXMHVHEDSA-N
MW454.48 g/mol
LogP2.44
Rot. Bonds9

About methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate

methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate (PubChem CID 70343710) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
PubChem CID70343710
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Namemethyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C\C1C(NC(=O)OCc2ccccc2)C(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C24H26N2O7/c1-30-18-10-9-17(20(13-18)31-2)14-26-19(11-12-21(27)32-3)22(23(26)28)25-24(29)33-15-16-7-5-4-6-8-16/h4-13,19,22H,14-15H2,1-3H3,(H,25,29)/b12-11-
InChIKeyIBDAYBLYLWOMLS-QXMHVHEDSA-N
XLogP2.44
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate with MolForge

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Related Compounds

benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
CID 131733785
benzyl N-[(2S,3R)-2-[(carbamoylamino)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54088903
benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54224126
butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 14230559
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 140689346
benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate
CID 13192862
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411325
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate (CID 70343710) is methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate is COC(=O)/C=C\C1C(NC(=O)OCc2ccccc2)C(=O)N1Cc1ccc(OC)cc1OC.
What is the InChIKey of methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate?
The InChIKey is IBDAYBLYLWOMLS-QXMHVHEDSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-30-18-10-9-17(20(13-18)31-2)14-26-19(11-12-21(27)32-3)22(23(26)28)25-24(29)33-15-16-7-5-4-6-8-16/h4-13,19,22H,14-15H2,1-3H3,(H,25,29)/b12-11-.
What are the key properties of methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate?
methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate has a molecular weight of 454.48 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate is sourced from PubChem (CID 70343710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).