ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate

C21H37NO2 — CID 138687457

IUPACethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C21H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-17-22-20(18(19)3)21(23)24-5-2/h17,22H,4-16H2,1-3H3
InChIKeyBNZIZZWYFBXMMG-UHFFFAOYSA-N
MW335.53 g/mol
LogP6.35
Rot. Bonds14

About ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate

ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate (PubChem CID 138687457) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
PubChem CID138687457
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Nameethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C21H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-17-22-20(18(19)3)21(23)24-5-2/h17,22H,4-16H2,1-3H3
InChIKeyBNZIZZWYFBXMMG-UHFFFAOYSA-N
XLogP6.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
CID 138687627
methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687636
ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate
CID 57435117
ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
CID 155367818
3-fluoro-4-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 138687447
3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid
CID 138687450
ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
CID 142604491
ethyl 2-undecyl-1H-pyrrole-3-carboxylate
CID 11449260
ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 166516952
ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
CID 87874631
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate (CID 138687457) is ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate is CCCCCCCCCCCCCc1c[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate?
The InChIKey is BNZIZZWYFBXMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-17-22-20(18(19)3)21(23)24-5-2/h17,22H,4-16H2,1-3H3.
What are the key properties of ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate?
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate has a molecular weight of 335.53 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 138687457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).