propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate

C9H18N2O4S — CID 58468752

IUPACpropan-2-yl 4-methylsulfonylpiperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O4S/c1-8(2)15-9(12)10-4-6-11(7-5-10)16(3,13)14/h8H,4-7H2,1-3H3
InChIKeyZPOXTWGLMVRZGY-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.11
Rot. Bonds2

About propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate

propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate (PubChem CID 58468752) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-methylsulfonylpiperazine-1-carboxylate
PubChem CID58468752
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Namepropan-2-yl 4-methylsulfonylpiperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O4S/c1-8(2)15-9(12)10-4-6-11(7-5-10)16(3,13)14/h8H,4-7H2,1-3H3
InChIKeyZPOXTWGLMVRZGY-UHFFFAOYSA-N
XLogP0.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate (CID 58468752) is propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate is CC(C)OC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate?
The InChIKey is ZPOXTWGLMVRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(2)15-9(12)10-4-6-11(7-5-10)16(3,13)14/h8H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate?
propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 58468752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).