2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid

C14H16N4O4 — CID 2812091

IUPAC2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
SMILESN#Cc1cccnc1N1CCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C14H16N4O4/c15-8-11-2-1-3-16-14(11)18-6-4-17(5-7-18)12(19)9-22-10-13(20)21/h1-3H,4-7,9-10H2,(H,20,21)
InChIKeyROSGYMRRRLJBGP-UHFFFAOYSA-N
MW304.31 g/mol
LogP-0.30
Rot. Bonds5

About 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid

2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 2812091) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
PubChem CID2812091
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
SMILESN#Cc1cccnc1N1CCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C14H16N4O4/c15-8-11-2-1-3-16-14(11)18-6-4-17(5-7-18)12(19)9-22-10-13(20)21/h1-3H,4-7,9-10H2,(H,20,21)
InChIKeyROSGYMRRRLJBGP-UHFFFAOYSA-N
XLogP-0.30
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid (CID 2812091) is 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid is N#Cc1cccnc1N1CCN(C(=O)COCC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is ROSGYMRRRLJBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c15-8-11-2-1-3-16-14(11)18-6-4-17(5-7-18)12(19)9-22-10-13(20)21/h1-3H,4-7,9-10H2,(H,20,21).
What are the key properties of 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 304.31 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 2812091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).