methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate

C9H13NO3 — CID 11137780

IUPACmethyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=CC1CC(C)=O
InChIInChI=1S/C9H13NO3/c1-7(11)6-8-4-3-5-10(8)9(12)13-2/h3-4,8H,5-6H2,1-2H3
InChIKeyYTPOBPZFNLWDIL-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.97
Rot. Bonds2

About methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate

methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11137780) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID11137780
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=CC1CC(C)=O
InChIInChI=1S/C9H13NO3/c1-7(11)6-8-4-3-5-10(8)9(12)13-2/h3-4,8H,5-6H2,1-2H3
InChIKeyYTPOBPZFNLWDIL-UHFFFAOYSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate (CID 11137780) is methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1CC=CC1CC(C)=O.
What is the InChIKey of methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is YTPOBPZFNLWDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(11)6-8-4-3-5-10(8)9(12)13-2/h3-4,8H,5-6H2,1-2H3.
What are the key properties of methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate?
methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxopropyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11137780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).