ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate

C13H21N3O6S — CID 110387814

IUPACethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCC(=O)N2S(C)(=O)=O)CC1
InChIInChI=1S/C13H21N3O6S/c1-3-22-13(19)15-8-6-14(7-9-15)12(18)10-4-5-11(17)16(10)23(2,20)21/h10H,3-9H2,1-2H3
InChIKeyLPJGBQULKDNYNE-UHFFFAOYSA-N
MW347.39 g/mol
LogP-0.76
Rot. Bonds3

About ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate (PubChem CID 110387814) has the molecular formula C13H21N3O6S and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate
PubChem CID110387814
Molecular FormulaC13H21N3O6S
Molecular Weight347.39 g/mol
Exact Mass347.12
IUPAC Nameethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCC(=O)N2S(C)(=O)=O)CC1
InChIInChI=1S/C13H21N3O6S/c1-3-22-13(19)15-8-6-14(7-9-15)12(18)10-4-5-11(17)16(10)23(2,20)21/h10H,3-9H2,1-2H3
InChIKeyLPJGBQULKDNYNE-UHFFFAOYSA-N
XLogP-0.76
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate (CID 110387814) is ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCC(=O)N2S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is LPJGBQULKDNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O6S/c1-3-22-13(19)15-8-6-14(7-9-15)12(18)10-4-5-11(17)16(10)23(2,20)21/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 347.39 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methylsulfonyl-5-oxopyrrolidine-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110387814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).