methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H23NO7 — CID 7551476

IUPACmethyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCc1c(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)oc2ccccc12
InChIInChI=1S/C22H23NO7/c1-11-17(21(25)28-5)12(2)23-18(11)19(24)13(3)29-22(26)20-15(10-27-4)14-8-6-7-9-16(14)30-20/h6-9,13,23H,10H2,1-5H3/t13-/m1/s1
InChIKeyLVNNQSRNOSVOCZ-CYBMUJFWSA-N
MW413.43 g/mol
LogP3.74
Rot. Bonds7

About methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7551476) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7551476
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namemethyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCc1c(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)oc2ccccc12
InChIInChI=1S/C22H23NO7/c1-11-17(21(25)28-5)12(2)23-18(11)19(24)13(3)29-22(26)20-15(10-27-4)14-8-6-7-9-16(14)30-20/h6-9,13,23H,10H2,1-5H3/t13-/m1/s1
InChIKeyLVNNQSRNOSVOCZ-CYBMUJFWSA-N
XLogP3.74
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8883305
methyl 5-[2-(1-benzofuran-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16503026
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551286
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091738
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550710
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7551476) is methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCc1c(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)oc2ccccc12.
What is the InChIKey of methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LVNNQSRNOSVOCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23NO7/c1-11-17(21(25)28-5)12(2)23-18(11)19(24)13(3)29-22(26)20-15(10-27-4)14-8-6-7-9-16(14)30-20/h6-9,13,23H,10H2,1-5H3/t13-/m1/s1.
What are the key properties of methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7551476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).