ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate

C17H30N4O5S — CID 3239339

IUPACethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1
InChIInChI=1S/C17H30N4O5S/c1-2-26-17(23)19-13-11-18(12-14-19)16(22)15-5-9-21(10-6-15)27(24,25)20-7-3-4-8-20/h15H,2-14H2,1H3
InChIKeyHYLDDMWTWVBQAB-UHFFFAOYSA-N
MW402.52 g/mol
LogP0.34
Rot. Bonds4

About ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate (PubChem CID 3239339) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate
PubChem CID3239339
Molecular FormulaC17H30N4O5S
Molecular Weight402.52 g/mol
Exact Mass402.19
IUPAC Nameethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1
InChIInChI=1S/C17H30N4O5S/c1-2-26-17(23)19-13-11-18(12-14-19)16(22)15-5-9-21(10-6-15)27(24,25)20-7-3-4-8-20/h15H,2-14H2,1H3
InChIKeyHYLDDMWTWVBQAB-UHFFFAOYSA-N
XLogP0.34
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate (CID 3239339) is ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1.
What is the InChIKey of ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is HYLDDMWTWVBQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5S/c1-2-26-17(23)19-13-11-18(12-14-19)16(22)15-5-9-21(10-6-15)27(24,25)20-7-3-4-8-20/h15H,2-14H2,1H3.
What are the key properties of ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-pyrrolidin-1-ylsulfonylpiperidine-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 3239339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).