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

C26H35F3N2O5 — CID 170759203

IUPACmethyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C1CCN(C(=O)[C@@H](N)[C@@H](C)OCC23CCC(CC2)OC3)CC1
InChIInChI=1S/C26H35F3N2O5/c1-16(35-14-25-9-5-19(6-10-25)36-15-25)22(30)23(32)31-11-7-17(8-12-31)20-4-3-18(26(27,28)29)13-21(20)24(33)34-2/h3-4,13,16-17,19,22H,5-12,14-15,30H2,1-2H3/t16-,19?,22+,25?/m1/s1
InChIKeyKBZGZGRUKAENPK-XRBIXWBHSA-N
MW512.57 g/mol
LogP3.89
Rot. Bonds7

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

methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate (PubChem CID 170759203) has the molecular formula C26H35F3N2O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate
PubChem CID170759203
Molecular FormulaC26H35F3N2O5
Molecular Weight512.57 g/mol
Exact Mass512.25
IUPAC Namemethyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C1CCN(C(=O)[C@@H](N)[C@@H](C)OCC23CCC(CC2)OC3)CC1
InChIInChI=1S/C26H35F3N2O5/c1-16(35-14-25-9-5-19(6-10-25)36-15-25)22(30)23(32)31-11-7-17(8-12-31)20-4-3-18(26(27,28)29)13-21(20)24(33)34-2/h3-4,13,16-17,19,22H,5-12,14-15,30H2,1-2H3/t16-,19?,22+,25?/m1/s1
InChIKeyKBZGZGRUKAENPK-XRBIXWBHSA-N
XLogP3.89
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate
CID 170758942
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
(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
(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
CID 164604348
2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 167854652
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
3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 91162502
methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
CID 58817546
2-[[4-[(5S)-5-[[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]carbamoyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
CID 170759049
tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2R,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 175981322
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate?
The IUPAC name of 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) is methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1C1CCN(C(=O)[C@@H](N)[C@@H](C)OCC23CCC(CC2)OC3)CC1.
What is the InChIKey of methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate?
The InChIKey is KBZGZGRUKAENPK-XRBIXWBHSA-N. The full InChI is InChI=1S/C26H35F3N2O5/c1-16(35-14-25-9-5-19(6-10-25)36-15-25)22(30)23(32)31-11-7-17(8-12-31)20-4-3-18(26(27,28)29)13-21(20)24(33)34-2/h3-4,13,16-17,19,22H,5-12,14-15,30H2,1-2H3/t16-,19?,22+,25?/m1/s1.
What are the key properties of methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate?
methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate has a molecular weight of 512.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 170759203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).