methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate

C10H15NO3 — CID 155936875

IUPACmethyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate
SMILESCOC(=O)[C@H](C(C)C)N1CC=CC1=O
InChIInChI=1S/C10H15NO3/c1-7(2)9(10(13)14-3)11-6-4-5-8(11)12/h4-5,7,9H,6H2,1-3H3/t9-/m0/s1
InChIKeyKGFLIUSRCJXGCD-VIFPVBQESA-N
MW197.23 g/mol
LogP0.58
Rot. Bonds3

About methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate

methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate (PubChem CID 155936875) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate
PubChem CID155936875
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate
SMILESCOC(=O)[C@H](C(C)C)N1CC=CC1=O
InChIInChI=1S/C10H15NO3/c1-7(2)9(10(13)14-3)11-6-4-5-8(11)12/h4-5,7,9H,6H2,1-3H3/t9-/m0/s1
InChIKeyKGFLIUSRCJXGCD-VIFPVBQESA-N
XLogP0.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate (CID 155936875) is methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate is COC(=O)[C@H](C(C)C)N1CC=CC1=O.
What is the InChIKey of methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate?
The InChIKey is KGFLIUSRCJXGCD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15NO3/c1-7(2)9(10(13)14-3)11-6-4-5-8(11)12/h4-5,7,9H,6H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate?
methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate has a molecular weight of 197.23 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(5-oxo-2H-pyrrol-1-yl)butanoate is sourced from PubChem (CID 155936875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).