4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid

C10H16N2O3 — CID 60948362

IUPAC4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid
SMILESCCN(CC(C)C#N)C(=O)CCC(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-12(7-8(2)6-11)9(13)4-5-10(14)15/h8H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyRWQXGQHWDWOYGR-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.86
Rot. Bonds6

About 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid

4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid (PubChem CID 60948362) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid
PubChem CID60948362
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid
SMILESCCN(CC(C)C#N)C(=O)CCC(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-12(7-8(2)6-11)9(13)4-5-10(14)15/h8H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyRWQXGQHWDWOYGR-UHFFFAOYSA-N
XLogP0.86
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid (CID 60948362) is 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid is CCN(CC(C)C#N)C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid?
The InChIKey is RWQXGQHWDWOYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-12(7-8(2)6-11)9(13)4-5-10(14)15/h8H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid?
4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanopropyl(ethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 60948362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).