3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid

C16H17NO4 — CID 141106715

IUPAC3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C)c1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO4/c1-3-12-13(10(2)17-14(12)15(18)19)16(20)21-9-11-7-5-4-6-8-11/h4-8,17H,3,9H2,1-2H3,(H,18,19)
InChIKeyLOERIPGNPJCHTR-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.94
Rot. Bonds5

About 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid

3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 141106715) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
PubChem CID141106715
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C)c1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO4/c1-3-12-13(10(2)17-14(12)15(18)19)16(20)21-9-11-7-5-4-6-8-11/h4-8,17H,3,9H2,1-2H3,(H,18,19)
InChIKeyLOERIPGNPJCHTR-UHFFFAOYSA-N
XLogP2.94
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 87678774
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 71756338
4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
CID 10521433
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide
CID 656084
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10579783

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid (CID 141106715) is 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid is CCc1c(C(=O)O)[nH]c(C)c1C(=O)OCc1ccccc1.
What is the InChIKey of 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is LOERIPGNPJCHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-12-13(10(2)17-14(12)15(18)19)16(20)21-9-11-7-5-4-6-8-11/h4-8,17H,3,9H2,1-2H3,(H,18,19).
What are the key properties of 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid?
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 141106715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).