tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate

C20H23NO6 — CID 66635671

IUPACtert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate
SMILESCOCc1cc(C(=O)c2cccn2C(=O)OC(C)(C)C)ccc1C(=O)OC
InChIInChI=1S/C20H23NO6/c1-20(2,3)27-19(24)21-10-6-7-16(21)17(22)13-8-9-15(18(23)26-5)14(11-13)12-25-4/h6-11H,12H2,1-5H3
InChIKeyBVMRCJXIUVAYHH-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate

tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate (PubChem CID 66635671) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate
PubChem CID66635671
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Nametert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate
SMILESCOCc1cc(C(=O)c2cccn2C(=O)OC(C)(C)C)ccc1C(=O)OC
InChIInChI=1S/C20H23NO6/c1-20(2,3)27-19(24)21-10-6-7-16(21)17(22)13-8-9-15(18(23)26-5)14(11-13)12-25-4/h6-11H,12H2,1-5H3
InChIKeyBVMRCJXIUVAYHH-UHFFFAOYSA-N
XLogP3.44
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide
CID 56942337
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrole-1-carboxylate
CID 140967024
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
CID 156759792
methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate
CID 90265444
tert-butyl 2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrole-1-carboxylate
CID 10957814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate (CID 66635671) is tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate is COCc1cc(C(=O)c2cccn2C(=O)OC(C)(C)C)ccc1C(=O)OC.
What is the InChIKey of tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate?
The InChIKey is BVMRCJXIUVAYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-20(2,3)27-19(24)21-10-6-7-16(21)17(22)13-8-9-15(18(23)26-5)14(11-13)12-25-4/h6-11H,12H2,1-5H3.
What are the key properties of tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate?
tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-methoxycarbonyl-3-(methoxymethyl)benzoyl]pyrrole-1-carboxylate is sourced from PubChem (CID 66635671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).