ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate

C17H30N2O4 — CID 96510490

IUPACethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)CC(C)C)CCN1C(=O)CC(C)C
InChIInChI=1S/C17H30N2O4/c1-6-23-17(22)14-11-18(15(20)9-12(2)3)7-8-19(14)16(21)10-13(4)5/h12-14H,6-11H2,1-5H3/t14-/m0/s1
InChIKeyLFUCDQWJCOLWML-AWEZNQCLSA-N
MW326.44 g/mol
LogP1.68
Rot. Bonds6

About ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate

ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate (PubChem CID 96510490) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate
PubChem CID96510490
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nameethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)CC(C)C)CCN1C(=O)CC(C)C
InChIInChI=1S/C17H30N2O4/c1-6-23-17(22)14-11-18(15(20)9-12(2)3)7-8-19(14)16(21)10-13(4)5/h12-14H,6-11H2,1-5H3/t14-/m0/s1
InChIKeyLFUCDQWJCOLWML-AWEZNQCLSA-N
XLogP1.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate?
The IUPAC name of ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate (CID 96510490) is ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)CC(C)C)CCN1C(=O)CC(C)C.
What is the InChIKey of ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate?
The InChIKey is LFUCDQWJCOLWML-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-6-23-17(22)14-11-18(15(20)9-12(2)3)7-8-19(14)16(21)10-13(4)5/h12-14H,6-11H2,1-5H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate?
ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate is sourced from PubChem (CID 96510490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).