methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate

C18H32N2O4 — CID 7049109

IUPACmethyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C18H32N2O4/c1-17(2,3)10-14(21)19-8-9-20(13(12-19)16(23)24-7)15(22)11-18(4,5)6/h13H,8-12H2,1-7H3/t13-/m0/s1
InChIKeyLFVSODKHXHCIEX-ZDUSSCGKSA-N
MW340.46 g/mol
LogP2.07
Rot. Bonds3

About methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate

methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate (PubChem CID 7049109) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate
PubChem CID7049109
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Namemethyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C18H32N2O4/c1-17(2,3)10-14(21)19-8-9-20(13(12-19)16(23)24-7)15(22)11-18(4,5)6/h13H,8-12H2,1-7H3/t13-/m0/s1
InChIKeyLFVSODKHXHCIEX-ZDUSSCGKSA-N
XLogP2.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate?
The IUPAC name of methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate (CID 7049109) is methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate?
The canonical SMILES for methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate?
The InChIKey is LFVSODKHXHCIEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-17(2,3)10-14(21)19-8-9-20(13(12-19)16(23)24-7)15(22)11-18(4,5)6/h13H,8-12H2,1-7H3/t13-/m0/s1.
What are the key properties of methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate?
methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate is sourced from PubChem (CID 7049109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).