methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate

C24H35N3O5 — CID 170759176

IUPACmethyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)[C@@H](N)[C@@H](C)OCC34CCC(CC3)OC4)CC2)cn1
InChIInChI=1S/C24H35N3O5/c1-16(31-14-24-9-5-19(6-10-24)32-15-24)21(25)22(28)27-11-7-17(8-12-27)18-3-4-20(26-13-18)23(29)30-2/h3-4,13,16-17,19,21H,5-12,14-15,25H2,1-2H3/t16-,19?,21+,24?/m1/s1
InChIKeyBMNDTELMXKEIGB-VBJQHQKNSA-N
MW445.56 g/mol
LogP2.27
Rot. Bonds7

About methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate

methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate (PubChem CID 170759176) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate
PubChem CID170759176
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Namemethyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)[C@@H](N)[C@@H](C)OCC34CCC(CC3)OC4)CC2)cn1
InChIInChI=1S/C24H35N3O5/c1-16(31-14-24-9-5-19(6-10-24)32-15-24)21(25)22(28)27-11-7-17(8-12-27)18-3-4-20(26-13-18)23(29)30-2/h3-4,13,16-17,19,21H,5-12,14-15,25H2,1-2H3/t16-,19?,21+,24?/m1/s1
InChIKeyBMNDTELMXKEIGB-VBJQHQKNSA-N
XLogP2.27
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate (CID 170759176) is methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate is COC(=O)c1ccc(C2CCN(C(=O)[C@@H](N)[C@@H](C)OCC34CCC(CC3)OC4)CC2)cn1.
What is the InChIKey of methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate?
The InChIKey is BMNDTELMXKEIGB-VBJQHQKNSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-16(31-14-24-9-5-19(6-10-24)32-15-24)21(25)22(28)27-11-7-17(8-12-27)18-3-4-20(26-13-18)23(29)30-2/h3-4,13,16-17,19,21H,5-12,14-15,25H2,1-2H3/t16-,19?,21+,24?/m1/s1.
What are the key properties of methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate?
methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 170759176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).