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

C23H25N3O4 — CID 118736961

IUPACpropan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIInChI=1S/C23H25N3O4/c1-15(2)29-23(28)20-7-5-4-6-19(20)22(27)26-14-18(9-8-16(26)3)30-21-12-17(13-24)10-11-25-21/h4-7,10-12,15-16,18H,8-9,14H2,1-3H3/t16-,18-/m1/s1
InChIKeyXMPQSDXQWBEHBP-SJLPKXTDSA-N
MW407.47 g/mol
LogP3.59
Rot. Bonds5

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

propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate (PubChem CID 118736961) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
PubChem CID118736961
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namepropan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
InChIInChI=1S/C23H25N3O4/c1-15(2)29-23(28)20-7-5-4-6-19(20)22(27)26-14-18(9-8-16(26)3)30-21-12-17(13-24)10-11-25-21/h4-7,10-12,15-16,18H,8-9,14H2,1-3H3/t16-,18-/m1/s1
InChIKeyXMPQSDXQWBEHBP-SJLPKXTDSA-N
XLogP3.59
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 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
methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
CID 118736959
ethyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
CID 118736960
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 propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate?
The IUPAC name of propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate (CID 118736961) is propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate?
The canonical SMILES for propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate is CC(C)OC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C.
What is the InChIKey of propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate?
The InChIKey is XMPQSDXQWBEHBP-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15(2)29-23(28)20-7-5-4-6-19(20)22(27)26-14-18(9-8-16(26)3)30-21-12-17(13-24)10-11-25-21/h4-7,10-12,15-16,18H,8-9,14H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate?
propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 118736961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).