ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate

C16H27N3O2 — CID 144929756

IUPACethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCC.COC(=O)N1[C@H](C)CN(c2ccc(C)cn2)C[C@@H]1C
InChIInChI=1S/C14H21N3O2.C2H6/c1-10-5-6-13(15-7-10)16-8-11(2)17(12(3)9-16)14(18)19-4;1-2/h5-7,11-12H,8-9H2,1-4H3;1-2H3/t11-,12+;
InChIKeyLHJZMBOGSGCPOO-IWKKHLOMSA-N
MW293.41 g/mol
LogP3.08
Rot. Bonds1

About ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate

ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 144929756) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID144929756
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCC.COC(=O)N1[C@H](C)CN(c2ccc(C)cn2)C[C@@H]1C
InChIInChI=1S/C14H21N3O2.C2H6/c1-10-5-6-13(15-7-10)16-8-11(2)17(12(3)9-16)14(18)19-4;1-2/h5-7,11-12H,8-9H2,1-4H3;1-2H3/t11-,12+;
InChIKeyLHJZMBOGSGCPOO-IWKKHLOMSA-N
XLogP3.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 144929756) is ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate is CC.COC(=O)N1[C@H](C)CN(c2ccc(C)cn2)C[C@@H]1C.
What is the InChIKey of ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is LHJZMBOGSGCPOO-IWKKHLOMSA-N. The full InChI is InChI=1S/C14H21N3O2.C2H6/c1-10-5-6-13(15-7-10)16-8-11(2)17(12(3)9-16)14(18)19-4;1-2/h5-7,11-12H,8-9H2,1-4H3;1-2H3/t11-,12+;.
What are the key properties of ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 144929756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).