ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate

C12H17NO4 — CID 163166514

IUPACethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1c(C=O)ccc1COC
InChIInChI=1S/C12H17NO4/c1-4-17-12(15)9(2)13-10(7-14)5-6-11(13)8-16-3/h5-7,9H,4,8H2,1-3H3
InChIKeySXPQRNHKSKIQRX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.57
Rot. Bonds6

About ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate

ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate (PubChem CID 163166514) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
PubChem CID163166514
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1c(C=O)ccc1COC
InChIInChI=1S/C12H17NO4/c1-4-17-12(15)9(2)13-10(7-14)5-6-11(13)8-16-3/h5-7,9H,4,8H2,1-3H3
InChIKeySXPQRNHKSKIQRX-UHFFFAOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
CID 162910125
1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
CID 100793040
methyl (2R)-2-(2,5-dimethylpyrrol-1-yl)propanoate
CID 92670417
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
CID 133155149
ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate
CID 53493400
2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 139846070
ethyl 1-amino-5-formylpyrrole-2-carboxylate
CID 137367564
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (E)-3-(5-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 122163598
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate
CID 91480381

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The IUPAC name of ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate (CID 163166514) is ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate is CCOC(=O)C(C)n1c(C=O)ccc1COC.
What is the InChIKey of ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The InChIKey is SXPQRNHKSKIQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-17-12(15)9(2)13-10(7-14)5-6-11(13)8-16-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate is sourced from PubChem (CID 163166514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).