methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate

C22H26N2O5 — CID 121362662

IUPACmethyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate
SMILESCCO[C@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(C(=O)OC)nc2)C1
InChIInChI=1S/C22H26N2O5/c1-3-28-18-11-12-24(22(26)29-15-16-7-5-4-6-8-16)20(13-18)17-9-10-19(23-14-17)21(25)27-2/h4-10,14,18,20H,3,11-13,15H2,1-2H3/t18-,20-/m0/s1
InChIKeyHICARYXMBZPMRU-ICSRJNTNSA-N
MW398.46 g/mol
LogP3.75
Rot. Bonds6

About methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate

methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate (PubChem CID 121362662) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate
PubChem CID121362662
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate
SMILESCCO[C@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(C(=O)OC)nc2)C1
InChIInChI=1S/C22H26N2O5/c1-3-28-18-11-12-24(22(26)29-15-16-7-5-4-6-8-16)20(13-18)17-9-10-19(23-14-17)21(25)27-2/h4-10,14,18,20H,3,11-13,15H2,1-2H3/t18-,20-/m0/s1
InChIKeyHICARYXMBZPMRU-ICSRJNTNSA-N
XLogP3.75
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate (CID 121362662) is methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate is CCO[C@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccc(C(=O)OC)nc2)C1.
What is the InChIKey of methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate?
The InChIKey is HICARYXMBZPMRU-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-28-18-11-12-24(22(26)29-15-16-7-5-4-6-8-16)20(13-18)17-9-10-19(23-14-17)21(25)27-2/h4-10,14,18,20H,3,11-13,15H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate?
methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,4S)-4-ethoxy-1-phenylmethoxycarbonylpiperidin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 121362662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).