1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate

C11H15NO4 — CID 10105075

IUPAC1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)C)c1ccc[nH]1
InChIInChI=1S/C11H15NO4/c1-7(2)16-11(14)9(10(13)15-3)8-5-4-6-12-8/h4-7,9,12H,1-3H3
InChIKeyFAHYUYWSZCWLIJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.22
Rot. Bonds4

About 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate

1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate (PubChem CID 10105075) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate
PubChem CID10105075
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)C)c1ccc[nH]1
InChIInChI=1S/C11H15NO4/c1-7(2)16-11(14)9(10(13)15-3)8-5-4-6-12-8/h4-7,9,12H,1-3H3
InChIKeyFAHYUYWSZCWLIJ-UHFFFAOYSA-N
XLogP1.22
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-2-(1H-pyrrol-2-yl)acetate
CID 83528987
methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171865398
methyl 2-(cyclopropylamino)-2-(1H-pyrrol-2-yl)acetate
CID 116857352
methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
CID 116940134
methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate
CID 171240203
(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetic acid
CID 170443504
diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
CID 86039346
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170445453
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
CID 171240215
3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate
CID 10016938
methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate
CID 117053572

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate?
The IUPAC name of 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate (CID 10105075) is 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate?
The canonical SMILES for 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate is COC(=O)C(C(=O)OC(C)C)c1ccc[nH]1.
What is the InChIKey of 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate?
The InChIKey is FAHYUYWSZCWLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(2)16-11(14)9(10(13)15-3)8-5-4-6-12-8/h4-7,9,12H,1-3H3.
What are the key properties of 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate?
1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate has a molecular weight of 225.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate is sourced from PubChem (CID 10105075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).