3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride

C14H26ClN3O3 — CID 166085462

IUPAC3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)(O)CC(=O)N1CCN(C(=O)[C@@H]2CCCN2)CC1.Cl
InChIInChI=1S/C14H25N3O3.ClH/c1-14(2,20)10-12(18)16-6-8-17(9-7-16)13(19)11-4-3-5-15-11;/h11,15,20H,3-10H2,1-2H3;1H/t11-;/m0./s1
InChIKeyQZBMTGIJIVDUJE-MERQFXBCSA-N
MW319.83 g/mol
LogP-0.01
Rot. Bonds3

About 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride

3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 166085462) has the molecular formula C14H26ClN3O3 and a molecular weight of 319.83 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID166085462
Molecular FormulaC14H26ClN3O3
Molecular Weight319.83 g/mol
Exact Mass319.17
IUPAC Name3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)(O)CC(=O)N1CCN(C(=O)[C@@H]2CCCN2)CC1.Cl
InChIInChI=1S/C14H25N3O3.ClH/c1-14(2,20)10-12(18)16-6-8-17(9-7-16)13(19)11-4-3-5-15-11;/h11,15,20H,3-10H2,1-2H3;1H/t11-;/m0./s1
InChIKeyQZBMTGIJIVDUJE-MERQFXBCSA-N
XLogP-0.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
(4-tert-butylpiperazin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 103814108
(4-tert-butylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 61430596
2-methoxy-1-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]ethanone
CID 113263934
(4-tert-butylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119311371
(4-ethylpiperazin-1-yl)-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119032238
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
cyclopropyl-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 71888790
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
2-methyl-2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propanamide
CID 119894915
1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 55002826
2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride (CID 166085462) is 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride is CC(C)(O)CC(=O)N1CCN(C(=O)[C@@H]2CCCN2)CC1.Cl.
What is the InChIKey of 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is QZBMTGIJIVDUJE-MERQFXBCSA-N. The full InChI is InChI=1S/C14H25N3O3.ClH/c1-14(2,20)10-12(18)16-6-8-17(9-7-16)13(19)11-4-3-5-15-11;/h11,15,20H,3-10H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride?
3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 319.83 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 166085462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).