benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate

C21H26N2O7 — CID 22013809

IUPACbenzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCOC(=O)CC1C(=O)N(CC(=O)OC(C)(C)C)C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O7/c1-21(2,3)30-18(25)13-22-10-11-23(16(19(22)26)12-17(24)28-4)20(27)29-14-15-8-6-5-7-9-15/h5-11,16H,12-14H2,1-4H3
InChIKeyBASOLDSAOFBAQW-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.21
Rot. Bonds6

About benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate

benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate (PubChem CID 22013809) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
PubChem CID22013809
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Namebenzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCOC(=O)CC1C(=O)N(CC(=O)OC(C)(C)C)C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O7/c1-21(2,3)30-18(25)13-22-10-11-23(16(19(22)26)12-17(24)28-4)20(27)29-14-15-8-6-5-7-9-15/h5-11,16H,12-14H2,1-4H3
InChIKeyBASOLDSAOFBAQW-UHFFFAOYSA-N
XLogP2.21
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 15342576
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
CID 10694128
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
CID 11215029
benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 10185589
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 156595322
benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11372842
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
CID 139757968
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate?
The IUPAC name of benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate (CID 22013809) is benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate is COC(=O)CC1C(=O)N(CC(=O)OC(C)(C)C)C=CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate?
The InChIKey is BASOLDSAOFBAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-21(2,3)30-18(25)13-22-10-11-23(16(19(22)26)12-17(24)28-4)20(27)29-14-15-8-6-5-7-9-15/h5-11,16H,12-14H2,1-4H3.
What are the key properties of benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate?
benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 22013809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).