methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate

C25H30N2O3 — CID 177236565

IUPACmethyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(Cc2cc3cc(-c4ccccc4)cnc3o2)C1
InChIInChI=1S/C25H30N2O3/c1-25(2,3)21-11-20(24(28)29-4)14-27(15-21)16-22-12-18-10-19(13-26-23(18)30-22)17-8-6-5-7-9-17/h5-10,12-13,20-21H,11,14-16H2,1-4H3/t20-,21-/m1/s1
InChIKeyZOYYZCXGDFMWLM-NHCUHLMSSA-N
MW406.53 g/mol
LogP5.15
Rot. Bonds4

About methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate

methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 177236565) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate
PubChem CID177236565
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Namemethyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(Cc2cc3cc(-c4ccccc4)cnc3o2)C1
InChIInChI=1S/C25H30N2O3/c1-25(2,3)21-11-20(24(28)29-4)14-27(15-21)16-22-12-18-10-19(13-26-23(18)30-22)17-8-6-5-7-9-17/h5-10,12-13,20-21H,11,14-16H2,1-4H3/t20-,21-/m1/s1
InChIKeyZOYYZCXGDFMWLM-NHCUHLMSSA-N
XLogP5.15
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate (CID 177236565) is methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate is COC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(Cc2cc3cc(-c4ccccc4)cnc3o2)C1.
What is the InChIKey of methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is ZOYYZCXGDFMWLM-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25(2,3)21-11-20(24(28)29-4)14-27(15-21)16-22-12-18-10-19(13-26-23(18)30-22)17-8-6-5-7-9-17/h5-10,12-13,20-21H,11,14-16H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate?
methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-tert-butyl-1-[(5-phenylfuro[2,3-b]pyridin-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 177236565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).