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

C11H15NO4 — CID 162910125

IUPACmethyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
SMILESCOCc1ccc(C=O)n1[C@@H](C)C(=O)OC
InChIInChI=1S/C11H15NO4/c1-8(11(14)16-3)12-9(6-13)4-5-10(12)7-15-2/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyKTCGWAKQZYUTDD-QMMMGPOBSA-N
MW225.24 g/mol
LogP1.18
Rot. Bonds5

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

methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate (PubChem CID 162910125) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
PubChem CID162910125
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
SMILESCOCc1ccc(C=O)n1[C@@H](C)C(=O)OC
InChIInChI=1S/C11H15NO4/c1-8(11(14)16-3)12-9(6-13)4-5-10(12)7-15-2/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyKTCGWAKQZYUTDD-QMMMGPOBSA-N
XLogP1.18
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.18
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

ethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
CID 163166514
methyl (2R)-2-(2,5-dimethylpyrrol-1-yl)propanoate
CID 92670417
1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
CID 100793040
methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate
CID 164884511
methyl 5-ethyl-1-propan-2-ylpyrrole-2-carboxylate
CID 100792585
methyl 4-(2,5-diformylpyrrol-1-yl)butanoate
CID 131856411
methyl (4R)-4-[1-[(2R)-1-methoxy-1-oxopropan-2-yl]-5-methylpyrrol-2-yl]-2-oxo-4-phenylbutanoate
CID 101357146
1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793384
methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 61499556
methyl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate
CID 82359524
methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 82345286
methyl 2-(2-amino-7-methylbenzimidazol-1-yl)propanoate
CID 115552359

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate (CID 162910125) is methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate is COCc1ccc(C=O)n1[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The InChIKey is KTCGWAKQZYUTDD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO4/c1-8(11(14)16-3)12-9(6-13)4-5-10(12)7-15-2/h4-6,8H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate has a molecular weight of 225.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate is sourced from PubChem (CID 162910125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).