benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate

C22H25N3O6 — CID 131733785

IUPACbenzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H]2C/C=N\O)c(OC)c1
InChIInChI=1S/C22H25N3O6/c1-29-17-9-8-16(19(12-17)30-2)13-25-18(10-11-23-28)20(21(25)26)24-22(27)31-14-15-6-4-3-5-7-15/h3-9,11-12,18,20,28H,10,13-14H2,1-2H3,(H,24,27)/b23-11-/t18-,20+/m1/s1
InChIKeySIKCCSPWDUEMOM-IBUWLUBASA-N
MW427.46 g/mol
LogP2.56
Rot. Bonds9

About benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate

benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate (PubChem CID 131733785) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
PubChem CID131733785
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Namebenzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H]2C/C=N\O)c(OC)c1
InChIInChI=1S/C22H25N3O6/c1-29-17-9-8-16(19(12-17)30-2)13-25-18(10-11-23-28)20(21(25)26)24-22(27)31-14-15-6-4-3-5-7-15/h3-9,11-12,18,20,28H,10,13-14H2,1-2H3,(H,24,27)/b23-11-/t18-,20+/m1/s1
InChIKeySIKCCSPWDUEMOM-IBUWLUBASA-N
XLogP2.56
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(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
methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
CID 70343710
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 140689346
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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411325
benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate
CID 13192862
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate (CID 131733785) is benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate is COc1ccc(CN2C(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H]2C/C=N\O)c(OC)c1.
What is the InChIKey of benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate?
The InChIKey is SIKCCSPWDUEMOM-IBUWLUBASA-N. The full InChI is InChI=1S/C22H25N3O6/c1-29-17-9-8-16(19(12-17)30-2)13-25-18(10-11-23-28)20(21(25)26)24-22(27)31-14-15-6-4-3-5-7-15/h3-9,11-12,18,20,28H,10,13-14H2,1-2H3,(H,24,27)/b23-11-/t18-,20+/m1/s1.
What are the key properties of benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate?
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate has a molecular weight of 427.46 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 131733785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).