1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate

C19H23NO6 — CID 102228287

IUPAC1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate
SMILESCOC(=O)C1=CN(C(=O)OCc2ccccc2)C(COC(C)(C)C)C1=O
InChIInChI=1S/C19H23NO6/c1-19(2,3)26-12-15-16(21)14(17(22)24-4)10-20(15)18(23)25-11-13-8-6-5-7-9-13/h5-10,15H,11-12H2,1-4H3
InChIKeyRRXWAFKSAWVAHQ-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.45
Rot. Bonds5

About 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate

1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate (PubChem CID 102228287) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate
PubChem CID102228287
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate
SMILESCOC(=O)C1=CN(C(=O)OCc2ccccc2)C(COC(C)(C)C)C1=O
InChIInChI=1S/C19H23NO6/c1-19(2,3)26-12-15-16(21)14(17(22)24-4)10-20(15)18(23)25-11-13-8-6-5-7-9-13/h5-10,15H,11-12H2,1-4H3
InChIKeyRRXWAFKSAWVAHQ-UHFFFAOYSA-N
XLogP2.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate 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)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate
CID 139253604
1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 54717758
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 22013809
benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 162782558
benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
CID 11596001
1-O-benzyl 2-O-methyl 3-oxo-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 162782371
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 118495982
1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 11519560
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate (CID 102228287) is 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate is COC(=O)C1=CN(C(=O)OCc2ccccc2)C(COC(C)(C)C)C1=O.
What is the InChIKey of 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate?
The InChIKey is RRXWAFKSAWVAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-19(2,3)26-12-15-16(21)14(17(22)24-4)10-20(15)18(23)25-11-13-8-6-5-7-9-13/h5-10,15H,11-12H2,1-4H3.
What are the key properties of 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-2H-pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 102228287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).