1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid

C13H22N2O2 — CID 43477084

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
SMILESCC(C)N(CCn1cccc1C(=O)O)C(C)C
InChIInChI=1S/C13H22N2O2/c1-10(2)15(11(3)4)9-8-14-7-5-6-12(14)13(16)17/h5-7,10-11H,8-9H2,1-4H3,(H,16,17)
InChIKeyOYMFNJRJXFNAJW-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.31
Rot. Bonds6

About 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid

1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid (PubChem CID 43477084) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
PubChem CID43477084
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
SMILESCC(C)N(CCn1cccc1C(=O)O)C(C)C
InChIInChI=1S/C13H22N2O2/c1-10(2)15(11(3)4)9-8-14-7-5-6-12(14)13(16)17/h5-7,10-11H,8-9H2,1-4H3,(H,16,17)
InChIKeyOYMFNJRJXFNAJW-UHFFFAOYSA-N
XLogP2.31
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid (CID 43477084) is 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid is CC(C)N(CCn1cccc1C(=O)O)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid?
The InChIKey is OYMFNJRJXFNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(2)15(11(3)4)9-8-14-7-5-6-12(14)13(16)17/h5-7,10-11H,8-9H2,1-4H3,(H,16,17).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid?
1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 43477084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).