butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate

C25H30N2O7 — CID 14230559

IUPACbutyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
SMILESCCCCOC(=O)C1C(NC(=O)OCc2ccccc2)C(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C25H30N2O7/c1-4-5-13-33-24(29)22-21(26-25(30)34-16-17-9-7-6-8-10-17)23(28)27(22)15-18-11-12-19(31-2)14-20(18)32-3/h6-12,14,21-22H,4-5,13,15-16H2,1-3H3,(H,26,30)
InChIKeyHOEAMZGADGQBDD-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.05
Rot. Bonds11

About butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate

butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate (PubChem CID 14230559) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
PubChem CID14230559
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Namebutyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
SMILESCCCCOC(=O)C1C(NC(=O)OCc2ccccc2)C(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C25H30N2O7/c1-4-5-13-33-24(29)22-21(26-25(30)34-16-17-9-7-6-8-10-17)23(28)27(22)15-18-11-12-19(31-2)14-20(18)32-3/h6-12,14,21-22H,4-5,13,15-16H2,1-3H3,(H,26,30)
InChIKeyHOEAMZGADGQBDD-UHFFFAOYSA-N
XLogP3.05
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
CID 70343710
benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54224126
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
CID 131733785
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
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-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 140689346
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
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
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729

Frequently Asked Questions

What is the IUPAC name of butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate?
The IUPAC name of butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate (CID 14230559) is butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate.
What is the SMILES notation for butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate?
The canonical SMILES for butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate is CCCCOC(=O)C1C(NC(=O)OCc2ccccc2)C(=O)N1Cc1ccc(OC)cc1OC.
What is the InChIKey of butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate?
The InChIKey is HOEAMZGADGQBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-4-5-13-33-24(29)22-21(26-25(30)34-16-17-9-7-6-8-10-17)23(28)27(22)15-18-11-12-19(31-2)14-20(18)32-3/h6-12,14,21-22H,4-5,13,15-16H2,1-3H3,(H,26,30).
What are the key properties of butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate?
butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate is sourced from PubChem (CID 14230559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).