dimethyl 2-(1-methylpyrrol-2-yl)propanedioate

C10H13NO4 — CID 12794094

IUPACdimethyl 2-(1-methylpyrrol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cccn1C
InChIInChI=1S/C10H13NO4/c1-11-6-4-5-7(11)8(9(12)14-2)10(13)15-3/h4-6,8H,1-3H3
InChIKeyWCSPZNUYODIDJJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.45
Rot. Bonds3

About dimethyl 2-(1-methylpyrrol-2-yl)propanedioate

dimethyl 2-(1-methylpyrrol-2-yl)propanedioate (PubChem CID 12794094) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is dimethyl 2-(1-methylpyrrol-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-methylpyrrol-2-yl)propanedioate
PubChem CID12794094
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namedimethyl 2-(1-methylpyrrol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cccn1C
InChIInChI=1S/C10H13NO4/c1-11-6-4-5-7(11)8(9(12)14-2)10(13)15-3/h4-6,8H,1-3H3
InChIKeyWCSPZNUYODIDJJ-UHFFFAOYSA-N
XLogP0.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-2-(1-methylpyrrol-2-yl)acetate;hydrochloride
CID 171212602
methoxy-(1-methylpyrrol-2-yl)methanol
CID 45087864
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
CID 101496891
methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
CID 95982482
2-hydroxy-1,2-bis(1-methylpyrrol-2-yl)ethanone
CID 171976356
2-heptan-4-yl-1-methylpyrrole
CID 142001413
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
[hydroxy-(1-methylpyrrol-2-yl)methyl]phosphonic acid
CID 130694036
ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride
CID 171250552
diethyl 2-[(Z)-2-methoxy-2-(1-methylpyrrol-2-yl)ethenyl]propanedioate
CID 13461143
2-(4-hydroxyphenyl)-2-(1-methylpyrrol-2-yl)acetic acid
CID 115038136

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-methylpyrrol-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(1-methylpyrrol-2-yl)propanedioate (CID 12794094) is dimethyl 2-(1-methylpyrrol-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-methylpyrrol-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1-methylpyrrol-2-yl)propanedioate is COC(=O)C(C(=O)OC)c1cccn1C.
What is the InChIKey of dimethyl 2-(1-methylpyrrol-2-yl)propanedioate?
The InChIKey is WCSPZNUYODIDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-11-6-4-5-7(11)8(9(12)14-2)10(13)15-3/h4-6,8H,1-3H3.
What are the key properties of dimethyl 2-(1-methylpyrrol-2-yl)propanedioate?
dimethyl 2-(1-methylpyrrol-2-yl)propanedioate has a molecular weight of 211.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-methylpyrrol-2-yl)propanedioate is sourced from PubChem (CID 12794094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).