methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate

C18H31N3O2 — CID 100954210

IUPACmethyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(C)[C@H](N2CCCCC2)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C18H31N3O2/c1-19-14-15(18(22)23-2)13-16(20-9-5-3-6-10-20)17(19)21-11-7-4-8-12-21/h14,16-17H,3-13H2,1-2H3/t16-,17+/m0/s1
InChIKeySYOGTEJDMZEZBZ-DLBZAZTESA-N
MW321.46 g/mol
LogP2.05
Rot. Bonds3

About methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate

methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate (PubChem CID 100954210) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate
PubChem CID100954210
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Namemethyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(C)[C@H](N2CCCCC2)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C18H31N3O2/c1-19-14-15(18(22)23-2)13-16(20-9-5-3-6-10-20)17(19)21-11-7-4-8-12-21/h14,16-17H,3-13H2,1-2H3/t16-,17+/m0/s1
InChIKeySYOGTEJDMZEZBZ-DLBZAZTESA-N
XLogP2.05
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate (CID 100954210) is methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CN(C)[C@H](N2CCCCC2)[C@@H](N2CCCCC2)C1.
What is the InChIKey of methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is SYOGTEJDMZEZBZ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H31N3O2/c1-19-14-15(18(22)23-2)13-16(20-9-5-3-6-10-20)17(19)21-11-7-4-8-12-21/h14,16-17H,3-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate?
methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 100954210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).