1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one

C13H26N2O3 — CID 164629963

IUPAC1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCC[C@@H](CO)N1CCN(C(=O)C(C)(C)OC)CC1
InChIInChI=1S/C13H26N2O3/c1-5-11(10-16)14-6-8-15(9-7-14)12(17)13(2,3)18-4/h11,16H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyYJYLMGDIQGEVQX-NSHDSACASA-N
MW258.36 g/mol
LogP0.33
Rot. Bonds5

About 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 164629963) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID164629963
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCC[C@@H](CO)N1CCN(C(=O)C(C)(C)OC)CC1
InChIInChI=1S/C13H26N2O3/c1-5-11(10-16)14-6-8-15(9-7-14)12(17)13(2,3)18-4/h11,16H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyYJYLMGDIQGEVQX-NSHDSACASA-N
XLogP0.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 164629963) is 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one is CC[C@@H](CO)N1CCN(C(=O)C(C)(C)OC)CC1.
What is the InChIKey of 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is YJYLMGDIQGEVQX-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-11(10-16)14-6-8-15(9-7-14)12(17)13(2,3)18-4/h11,16H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one?
1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 258.36 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 164629963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).