ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid

C16H29N3O8S — CID 644872

IUPACethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)CC)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H27N3O4S.C2H2O4/c1-3-21-14(18)16-7-5-13(6-8-16)15-9-11-17(12-10-15)22(19,20)4-2;3-1(4)2(5)6/h13H,3-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRANFNRWGTXIDKI-UHFFFAOYSA-N
MW423.49 g/mol
LogP-0.27
Rot. Bonds4

About ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid

ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid (PubChem CID 644872) has the molecular formula C16H29N3O8S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid
PubChem CID644872
Molecular FormulaC16H29N3O8S
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC Nameethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)CC)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H27N3O4S.C2H2O4/c1-3-21-14(18)16-7-5-13(6-8-16)15-9-11-17(12-10-15)22(19,20)4-2;3-1(4)2(5)6/h13H,3-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRANFNRWGTXIDKI-UHFFFAOYSA-N
XLogP-0.27
TPSA144.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid (CID 644872) is ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid is CCOC(=O)N1CCC(N2CCN(S(=O)(=O)CC)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid?
The InChIKey is RANFNRWGTXIDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4S.C2H2O4/c1-3-21-14(18)16-7-5-13(6-8-16)15-9-11-17(12-10-15)22(19,20)4-2;3-1(4)2(5)6/h13H,3-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid?
ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid has a molecular weight of 423.49 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylsulfonylpiperazin-1-yl)piperidine-1-carboxylate;oxalic acid is sourced from PubChem (CID 644872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).