methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate

C21H21N3O4 — CID 118736959

IUPACmethyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIInChI=1S/C21H21N3O4/c1-14-7-8-16(28-19-11-15(12-22)9-10-23-19)13-24(14)20(25)17-5-3-4-6-18(17)21(26)27-2/h3-6,9-11,14,16H,7-8,13H2,1-2H3/t14-,16-/m1/s1
InChIKeyKDORUZKGOZBYLX-GDBMZVCRSA-N
MW379.42 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate

methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate (PubChem CID 118736959) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
PubChem CID118736959
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIInChI=1S/C21H21N3O4/c1-14-7-8-16(28-19-11-15(12-22)9-10-23-19)13-24(14)20(25)17-5-3-4-6-18(17)21(26)27-2/h3-6,9-11,14,16H,7-8,13H2,1-2H3/t14-,16-/m1/s1
InChIKeyKDORUZKGOZBYLX-GDBMZVCRSA-N
XLogP2.81
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

US9546152, example 62
CID 74221626
US9546152, example 16
CID 74222326
US9546152, example 19
CID 74222402
Ethyl 6-[3-[[isopropyl-[4-(4-pyridyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 70686323
US9546152, example 17
CID 74222327
US9546152, example 23
CID 74222406
US9546152, example 29
CID 74222492
US9546152, example 60
CID 74222941
Anabasine, derivative of
CID 2902985
ethyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
CID 118736960
propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
CID 118736961
2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
CID 118736962

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate (CID 118736959) is methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C.
What is the InChIKey of methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate?
The InChIKey is KDORUZKGOZBYLX-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-7-8-16(28-19-11-15(12-22)9-10-23-19)13-24(14)20(25)17-5-3-4-6-18(17)21(26)27-2/h3-6,9-11,14,16H,7-8,13H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate?
methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 118736959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).