methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate

C19H25BrN2O3 — CID 177236579

IUPACmethyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(Cc2cc3cc(Br)cnc3o2)C1
InChIInChI=1S/C19H25BrN2O3/c1-19(2,3)14-5-13(18(23)24-4)9-22(10-14)11-16-7-12-6-15(20)8-21-17(12)25-16/h6-8,13-14H,5,9-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyYVYYLJLDCZRBDV-ZIAGYGMSSA-N
MW409.32 g/mol
LogP4.25
Rot. Bonds3

About methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate

methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate (PubChem CID 177236579) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate
PubChem CID177236579
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Namemethyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(Cc2cc3cc(Br)cnc3o2)C1
InChIInChI=1S/C19H25BrN2O3/c1-19(2,3)14-5-13(18(23)24-4)9-22(10-14)11-16-7-12-6-15(20)8-21-17(12)25-16/h6-8,13-14H,5,9-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyYVYYLJLDCZRBDV-ZIAGYGMSSA-N
XLogP4.25
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate?
The IUPAC name of methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate (CID 177236579) is methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate is COC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(Cc2cc3cc(Br)cnc3o2)C1.
What is the InChIKey of methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate?
The InChIKey is YVYYLJLDCZRBDV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c1-19(2,3)14-5-13(18(23)24-4)9-22(10-14)11-16-7-12-6-15(20)8-21-17(12)25-16/h6-8,13-14H,5,9-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate?
methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate has a molecular weight of 409.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-1-[(5-bromofuro[2,3-b]pyridin-2-yl)methyl]-5-tert-butylpiperidine-3-carboxylate is sourced from PubChem (CID 177236579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).