[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate

C13H19NO3 — CID 70561506

IUPAC[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate
SMILESCCC(=O)OCC(C)(C)C(=O)Cc1ccc[nH]1
InChIInChI=1S/C13H19NO3/c1-4-12(16)17-9-13(2,3)11(15)8-10-6-5-7-14-10/h5-7,14H,4,8-9H2,1-3H3
InChIKeyURLAEGMPLBHBNP-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.11
Rot. Bonds6

About [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate

[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate (PubChem CID 70561506) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate
PubChem CID70561506
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate
SMILESCCC(=O)OCC(C)(C)C(=O)Cc1ccc[nH]1
InChIInChI=1S/C13H19NO3/c1-4-12(16)17-9-13(2,3)11(15)8-10-6-5-7-14-10/h5-7,14H,4,8-9H2,1-3H3
InChIKeyURLAEGMPLBHBNP-UHFFFAOYSA-N
XLogP2.11
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate?
The IUPAC name of [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate (CID 70561506) is [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate.
What is the SMILES notation for [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate?
The canonical SMILES for [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate is CCC(=O)OCC(C)(C)C(=O)Cc1ccc[nH]1.
What is the InChIKey of [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate?
The InChIKey is URLAEGMPLBHBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-12(16)17-9-13(2,3)11(15)8-10-6-5-7-14-10/h5-7,14H,4,8-9H2,1-3H3.
What are the key properties of [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate?
[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate has a molecular weight of 237.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate is sourced from PubChem (CID 70561506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).