ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate

C13H23N3O5S — CID 110753699

IUPACethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN2S(C)(=O)=O)CC1
InChIInChI=1S/C13H23N3O5S/c1-3-21-13(18)15-9-7-14(8-10-15)12(17)11-5-4-6-16(11)22(2,19)20/h11H,3-10H2,1-2H3
InChIKeySDRUZYGOBWEQRU-UHFFFAOYSA-N
MW333.41 g/mol
LogP-0.29
Rot. Bonds3

About ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate (PubChem CID 110753699) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
PubChem CID110753699
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Nameethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN2S(C)(=O)=O)CC1
InChIInChI=1S/C13H23N3O5S/c1-3-21-13(18)15-9-7-14(8-10-15)12(17)11-5-4-6-16(11)22(2,19)20/h11H,3-10H2,1-2H3
InChIKeySDRUZYGOBWEQRU-UHFFFAOYSA-N
XLogP-0.29
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate (CID 110753699) is ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN2S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is SDRUZYGOBWEQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-3-21-13(18)15-9-7-14(8-10-15)12(17)11-5-4-6-16(11)22(2,19)20/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 333.41 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110753699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).