[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate

C20H20N2O4 — CID 7229032

IUPAC[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1ccc(COC(=O)c2cccn2C)cc1
InChIInChI=1S/C20H20N2O4/c1-21-11-3-5-17(21)19(23)25-13-15-7-9-16(10-8-15)14-26-20(24)18-6-4-12-22(18)2/h3-12H,13-14H2,1-2H3
InChIKeyTVMSXHGLOBAFLQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.08
Rot. Bonds6

About [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate

[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate (PubChem CID 7229032) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
PubChem CID7229032
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1ccc(COC(=O)c2cccn2C)cc1
InChIInChI=1S/C20H20N2O4/c1-21-11-3-5-17(21)19(23)25-13-15-7-9-16(10-8-15)14-26-20(24)18-6-4-12-22(18)2/h3-12H,13-14H2,1-2H3
InChIKeyTVMSXHGLOBAFLQ-UHFFFAOYSA-N
XLogP3.08
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate
CID 174886318
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
1-methylpyrrole-2-carboxamide;hydrochloride
CID 21428931
(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 55307502
9H-fluoren-9-ylmethyl 1-methylpyrrole-2-carboxylate
CID 175706774
[2-(cyclohexylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3977392
[2-(N-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 55307547
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647715
6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
CID 171341955
phenyl 1-methylpyrrole-2-carboxylate
CID 15354293
(4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate
CID 155782720

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate (CID 7229032) is [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCc1ccc(COC(=O)c2cccn2C)cc1.
What is the InChIKey of [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is TVMSXHGLOBAFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-21-11-3-5-17(21)19(23)25-13-15-7-9-16(10-8-15)14-26-20(24)18-6-4-12-22(18)2/h3-12H,13-14H2,1-2H3.
What are the key properties of [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate?
[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7229032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).