1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C16H20Cl2N4O3 — CID 119909387

IUPAC1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H20Cl2N4O3/c17-11-8-12(18)15(19-9-11)21-6-4-20(5-7-21)14(23)10-22-3-1-2-13(22)16(24)25/h8-9,13H,1-7,10H2,(H,24,25)
InChIKeyQETSAJCSNQBMFG-UHFFFAOYSA-N
MW387.27 g/mol
LogP1.59
Rot. Bonds4

About 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119909387) has the molecular formula C16H20Cl2N4O3 and a molecular weight of 387.27 g/mol. Its IUPAC name is 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119909387
Molecular FormulaC16H20Cl2N4O3
Molecular Weight387.27 g/mol
Exact Mass386.09
IUPAC Name1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H20Cl2N4O3/c17-11-8-12(18)15(19-9-11)21-6-4-20(5-7-21)14(23)10-22-3-1-2-13(22)16(24)25/h8-9,13H,1-7,10H2,(H,24,25)
InChIKeyQETSAJCSNQBMFG-UHFFFAOYSA-N
XLogP1.59
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119909387) is 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QETSAJCSNQBMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O3/c17-11-8-12(18)15(19-9-11)21-6-4-20(5-7-21)14(23)10-22-3-1-2-13(22)16(24)25/h8-9,13H,1-7,10H2,(H,24,25).
What are the key properties of 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119909387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).