3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid

C11H15NO4 — CID 2456577

IUPAC3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C11H15NO4/c1-5(2)16-11(15)8-6(3)9(10(13)14)12-7(8)4/h5,12H,1-4H3,(H,13,14)
InChIKeyBUDAPQLSIBPJFI-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.89
Rot. Bonds3

About 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 2456577) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid
PubChem CID2456577
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C11H15NO4/c1-5(2)16-11(15)8-6(3)9(10(13)14)12-7(8)4/h5,12H,1-4H3,(H,13,14)
InChIKeyBUDAPQLSIBPJFI-UHFFFAOYSA-N
XLogP1.89
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 223277
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid (CID 2456577) is 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)OC(C)C.
What is the InChIKey of 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is BUDAPQLSIBPJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5(2)16-11(15)8-6(3)9(10(13)14)12-7(8)4/h5,12H,1-4H3,(H,13,14).
What are the key properties of 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 2456577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).