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

C16H20Cl2N4O3 — CID 119910782

IUPAC(2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CC(=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)/t13-/m0/s1
InChIKeyQETSAJCSNQBMFG-ZDUSSCGKSA-N
MW387.27 g/mol
LogP1.59
Rot. Bonds4

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

(2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910782) has the molecular formula C16H20Cl2N4O3 and a molecular weight of 387.27 g/mol. Its IUPAC name is (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119910782
Molecular FormulaC16H20Cl2N4O3
Molecular Weight387.27 g/mol
Exact Mass386.09
IUPAC Name(2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CC(=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)/t13-/m0/s1
InChIKeyQETSAJCSNQBMFG-ZDUSSCGKSA-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

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

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Related Compounds

1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909387
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119918659
4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674391
(1-benzoylpyrrolidin-2-yl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone
CID 112837414
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906280
3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 119844408
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51160163
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 87006631
2-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172899893

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119910782) is (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QETSAJCSNQBMFG-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S)-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 (2S)-1-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).