3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate

C17H16NO6- — CID 25181284

IUPAC3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C(=O)[O-])[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C17H17NO6/c1-3-23-16(21)12-10(2)13(18-14(12)15(19)20)17(22)24-9-11-7-5-4-6-8-11/h4-8,18H,3,9H2,1-2H3,(H,19,20)/p-1
InChIKeySWXNYMZEQBOXAG-UHFFFAOYSA-M
MW330.32 g/mol
LogP1.22
Rot. Bonds6

About 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate

3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate (PubChem CID 25181284) has the molecular formula C17H16NO6- and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
PubChem CID25181284
Molecular FormulaC17H16NO6-
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C(=O)[O-])[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C17H17NO6/c1-3-23-16(21)12-10(2)13(18-14(12)15(19)20)17(22)24-9-11-7-5-4-6-8-11/h4-8,18H,3,9H2,1-2H3,(H,19,20)/p-1
InChIKeySWXNYMZEQBOXAG-UHFFFAOYSA-M
XLogP1.22
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773
4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 14790601
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 7036230

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate (CID 25181284) is 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1c(C(=O)[O-])[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate?
The InChIKey is SWXNYMZEQBOXAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO6/c1-3-23-16(21)12-10(2)13(18-14(12)15(19)20)17(22)24-9-11-7-5-4-6-8-11/h4-8,18H,3,9H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate?
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 25181284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).