1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate

C14H21NO4 — CID 122208642

IUPAC1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate
SMILESCCOC(=O)C(CC)(CCC(=O)OC)c1ccc[nH]1
InChIInChI=1S/C14H21NO4/c1-4-14(13(17)19-5-2,9-8-12(16)18-3)11-7-6-10-15-11/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyANZFQWWCUMGDIH-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.18
Rot. Bonds7

About 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate

1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate (PubChem CID 122208642) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate
PubChem CID122208642
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate
SMILESCCOC(=O)C(CC)(CCC(=O)OC)c1ccc[nH]1
InChIInChI=1S/C14H21NO4/c1-4-14(13(17)19-5-2,9-8-12(16)18-3)11-7-6-10-15-11/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyANZFQWWCUMGDIH-UHFFFAOYSA-N
XLogP2.18
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
CID 102383019
ethyl 2-ethyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 136984596
ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate
CID 165462656
1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
CID 134916484
1-O-ethyl 5-O-methyl (2S)-2-(2-amino-1,3-thiazol-4-yl)-2-propylpentanedioate
CID 2055170
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
methyl 3-(4-aminophenyl)-4-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3-(1H-pyrrol-2-yl)butanoate
CID 90734135
1,1-bis(1H-pyrrol-2-yl)propan-1-ol
CID 70449825
ethyl 2-[2-(1H-pyrrol-2-yl)ethylamino]acetate
CID 115257497
methyl 2-acetamido-2-(1H-pyrrol-2-yl)propanoate
CID 101110537
1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate
CID 102390204

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate (CID 122208642) is 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate is CCOC(=O)C(CC)(CCC(=O)OC)c1ccc[nH]1.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate?
The InChIKey is ANZFQWWCUMGDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-14(13(17)19-5-2,9-8-12(16)18-3)11-7-6-10-15-11/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate?
1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate has a molecular weight of 267.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-ethyl-2-(1H-pyrrol-2-yl)pentanedioate is sourced from PubChem (CID 122208642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).