1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid

C12H18N2O3 — CID 79103265

IUPAC1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid
SMILESCCC(CC)NC(=O)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C12H18N2O3/c1-3-10(4-2)13-11(15)8-14-6-5-9(7-14)12(16)17/h5-7,10H,3-4,8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyFUENBJZJOSWKFQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.49
Rot. Bonds6

About 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid

1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid (PubChem CID 79103265) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid
PubChem CID79103265
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid
SMILESCCC(CC)NC(=O)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C12H18N2O3/c1-3-10(4-2)13-11(15)8-14-6-5-9(7-14)12(16)17/h5-7,10H,3-4,8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyFUENBJZJOSWKFQ-UHFFFAOYSA-N
XLogP1.49
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid (CID 79103265) is 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid is CCC(CC)NC(=O)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid?
The InChIKey is FUENBJZJOSWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-10(4-2)13-11(15)8-14-6-5-9(7-14)12(16)17/h5-7,10H,3-4,8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid?
1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).