2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C14H21NO4 — CID 52527992

IUPAC2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C14H21NO4/c1-5-7-8-19-14(17)12-9(3)11(10(4)15-12)13(16)18-6-2/h15H,5-8H2,1-4H3
InChIKeyIDLPJDQEDHPNMB-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.77
Rot. Bonds6

About 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 52527992) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID52527992
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C14H21NO4/c1-5-7-8-19-14(17)12-9(3)11(10(4)15-12)13(16)18-6-2/h15H,5-8H2,1-4H3
InChIKeyIDLPJDQEDHPNMB-UHFFFAOYSA-N
XLogP2.77
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 70641710
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 12558745
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
ethyl 4-[(Z)-1-chlorodec-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5362859
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 52527992) is 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCCCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IDLPJDQEDHPNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-7-8-19-14(17)12-9(3)11(10(4)15-12)13(16)18-6-2/h15H,5-8H2,1-4H3.
What are the key properties of 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 52527992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).