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

C25H36N2O6 — CID 170758942

IUPACmethyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)[C@@H](N)[C@@H](C)OCC34CCC(CC3)OC4)CC2)cc1O
InChIInChI=1S/C25H36N2O6/c1-16(32-14-25-9-5-19(6-10-25)33-15-25)22(26)23(29)27-11-7-17(8-12-27)18-3-4-20(21(28)13-18)24(30)31-2/h3-4,13,16-17,19,22,28H,5-12,14-15,26H2,1-2H3/t16-,19?,22+,25?/m1/s1
InChIKeyPMBACVVQXVTORQ-XRBIXWBHSA-N
MW460.57 g/mol
LogP2.58
Rot. Bonds7

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

methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate (PubChem CID 170758942) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate
PubChem CID170758942
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Namemethyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)[C@@H](N)[C@@H](C)OCC34CCC(CC3)OC4)CC2)cc1O
InChIInChI=1S/C25H36N2O6/c1-16(32-14-25-9-5-19(6-10-25)33-15-25)22(26)23(29)27-11-7-17(8-12-27)18-3-4-20(21(28)13-18)24(30)31-2/h3-4,13,16-17,19,22,28H,5-12,14-15,26H2,1-2H3/t16-,19?,22+,25?/m1/s1
InChIKeyPMBACVVQXVTORQ-XRBIXWBHSA-N
XLogP2.58
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate
CID 170759203
(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
CID 175981419
methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate
CID 170758468
(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
CID 164604348
tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 170758850
N-[1-(6-azaspiro[2.5]octan-6-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
CID 171593689
N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide
CID 170759068
2-amino-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 110481433
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
methyl 4-cyclopropyl-2-propan-2-yloxybenzoate
CID 90423653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate (CID 170758942) is methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate is COC(=O)c1ccc(C2CCN(C(=O)[C@@H](N)[C@@H](C)OCC34CCC(CC3)OC4)CC2)cc1O.
What is the InChIKey of methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate?
The InChIKey is PMBACVVQXVTORQ-XRBIXWBHSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-16(32-14-25-9-5-19(6-10-25)33-15-25)22(26)23(29)27-11-7-17(8-12-27)18-3-4-20(21(28)13-18)24(30)31-2/h3-4,13,16-17,19,22,28H,5-12,14-15,26H2,1-2H3/t16-,19?,22+,25?/m1/s1.
What are the key properties of methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate?
methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate has a molecular weight of 460.57 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate is sourced from PubChem (CID 170758942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).