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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Related Compounds

methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161585
methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 7161590
methyl (2R)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161675
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
1-N,3-N-diethyl-4-methylsulfonylpiperazine-1,3-dicarboxamide
CID 59703764
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
(2R)-N-[(2R)-1-methoxypropan-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95129913
3-(methylamino)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 83697103
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61199397
methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
methyl 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoate
CID 43423217
(3S)-3-(methylamino)-N-propan-2-ylpiperidine-1-carboxamide
CID 94475900

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).