methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate

C9H13NO3 — CID 85448915

IUPACmethyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1CC(C)=CN1C(C)=O
InChIInChI=1S/C9H13NO3/c1-6-4-8(9(12)13-3)10(5-6)7(2)11/h5,8H,4H2,1-3H3
InChIKeyQJHFQFUNLMHUPC-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.68
Rot. Bonds1

About methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate

methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate (PubChem CID 85448915) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate
PubChem CID85448915
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1CC(C)=CN1C(C)=O
InChIInChI=1S/C9H13NO3/c1-6-4-8(9(12)13-3)10(5-6)7(2)11/h5,8H,4H2,1-3H3
InChIKeyQJHFQFUNLMHUPC-UHFFFAOYSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate (CID 85448915) is methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate is COC(=O)C1CC(C)=CN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is QJHFQFUNLMHUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-4-8(9(12)13-3)10(5-6)7(2)11/h5,8H,4H2,1-3H3.
What are the key properties of methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate?
methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-4-methyl-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 85448915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).