methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate

C21H29F3N2O3 — CID 29209032

IUPACmethyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cccc(C(F)(F)F)c2)CC[C@H]1N1CCOCC1
InChIInChI=1S/C21H29F3N2O3/c1-28-20(27)6-5-17-15-25(8-7-19(17)26-9-11-29-12-10-26)14-16-3-2-4-18(13-16)21(22,23)24/h2-4,13,17,19H,5-12,14-15H2,1H3/t17-,19+/m0/s1
InChIKeyKBMOGDOPPSXWBI-PKOBYXMFSA-N
MW414.47 g/mol
LogP3.18
Rot. Bonds6

About methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate (PubChem CID 29209032) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate
PubChem CID29209032
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Namemethyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cccc(C(F)(F)F)c2)CC[C@H]1N1CCOCC1
InChIInChI=1S/C21H29F3N2O3/c1-28-20(27)6-5-17-15-25(8-7-19(17)26-9-11-29-12-10-26)14-16-3-2-4-18(13-16)21(22,23)24/h2-4,13,17,19H,5-12,14-15H2,1H3/t17-,19+/m0/s1
InChIKeyKBMOGDOPPSXWBI-PKOBYXMFSA-N
XLogP3.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate (CID 29209032) is methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2cccc(C(F)(F)F)c2)CC[C@H]1N1CCOCC1.
What is the InChIKey of methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate?
The InChIKey is KBMOGDOPPSXWBI-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-28-20(27)6-5-17-15-25(8-7-19(17)26-9-11-29-12-10-26)14-16-3-2-4-18(13-16)21(22,23)24/h2-4,13,17,19H,5-12,14-15H2,1H3/t17-,19+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate has a molecular weight of 414.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 29209032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).