(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate

C12H17NO3 — CID 135170528

IUPAC(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate
SMILESCC(C)C1=CC(=O)N(C)C1OC(=O)C1CC1
InChIInChI=1S/C12H17NO3/c1-7(2)9-6-10(14)13(3)11(9)16-12(15)8-4-5-8/h6-8,11H,4-5H2,1-3H3
InChIKeyNTSWWIMRMASRON-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.32
Rot. Bonds3

About (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate

(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate (PubChem CID 135170528) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate.

Molecular Properties

Compound Name(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate
PubChem CID135170528
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate
SMILESCC(C)C1=CC(=O)N(C)C1OC(=O)C1CC1
InChIInChI=1S/C12H17NO3/c1-7(2)9-6-10(14)13(3)11(9)16-12(15)8-4-5-8/h6-8,11H,4-5H2,1-3H3
InChIKeyNTSWWIMRMASRON-UHFFFAOYSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate?
The IUPAC name of (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate (CID 135170528) is (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate.
What is the SMILES notation for (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate?
The canonical SMILES for (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate is CC(C)C1=CC(=O)N(C)C1OC(=O)C1CC1.
What is the InChIKey of (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate?
The InChIKey is NTSWWIMRMASRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7(2)9-6-10(14)13(3)11(9)16-12(15)8-4-5-8/h6-8,11H,4-5H2,1-3H3.
What are the key properties of (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate?
(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) cyclopropanecarboxylate is sourced from PubChem (CID 135170528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).