1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C13H17N3O3 — CID 79325122

IUPAC1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(C)N(CCC#N)C(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-10(2)16(8-4-6-14)12(17)9-15-7-3-5-11(15)13(18)19/h3,5,7,10H,4,8-9H2,1-2H3,(H,18,19)
InChIKeyIGRJKARMWDGFJS-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.34
Rot. Bonds6

About 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325122) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325122
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(C)N(CCC#N)C(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-10(2)16(8-4-6-14)12(17)9-15-7-3-5-11(15)13(18)19/h3,5,7,10H,4,8-9H2,1-2H3,(H,18,19)
InChIKeyIGRJKARMWDGFJS-UHFFFAOYSA-N
XLogP1.34
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325122) is 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is CC(C)N(CCC#N)C(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is IGRJKARMWDGFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(2)16(8-4-6-14)12(17)9-15-7-3-5-11(15)13(18)19/h3,5,7,10H,4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).