methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate

C11H21N3O5S — CID 78455003

IUPACmethyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)NC(C)C)CCN1S(C)(=O)=O
InChIInChI=1S/C11H21N3O5S/c1-8(2)12-11(16)13-5-6-14(20(4,17)18)9(7-13)10(15)19-3/h8-9H,5-7H2,1-4H3,(H,12,16)
InChIKeyUEBNQXDKLRNZGE-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.78
Rot. Bonds3

About methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate

methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate (PubChem CID 78455003) has the molecular formula C11H21N3O5S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate
PubChem CID78455003
Molecular FormulaC11H21N3O5S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Namemethyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)NC(C)C)CCN1S(C)(=O)=O
InChIInChI=1S/C11H21N3O5S/c1-8(2)12-11(16)13-5-6-14(20(4,17)18)9(7-13)10(15)19-3/h8-9H,5-7H2,1-4H3,(H,12,16)
InChIKeyUEBNQXDKLRNZGE-UHFFFAOYSA-N
XLogP-0.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate?
The IUPAC name of methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate (CID 78455003) is methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate is COC(=O)C1CN(C(=O)NC(C)C)CCN1S(C)(=O)=O.
What is the InChIKey of methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate?
The InChIKey is UEBNQXDKLRNZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S/c1-8(2)12-11(16)13-5-6-14(20(4,17)18)9(7-13)10(15)19-3/h8-9H,5-7H2,1-4H3,(H,12,16).
What are the key properties of methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate?
methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate has a molecular weight of 307.37 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate is sourced from PubChem (CID 78455003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).