methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate

C20H28F2N2O3 — CID 30852454

IUPACmethyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2c(F)cccc2F)CC[C@H]1N1CCOCC1
InChIInChI=1S/C20H28F2N2O3/c1-26-20(25)6-5-15-13-23(14-16-17(21)3-2-4-18(16)22)8-7-19(15)24-9-11-27-12-10-24/h2-4,15,19H,5-14H2,1H3/t15-,19+/m0/s1
InChIKeyLUZADCIZIRKYSC-HNAYVOBHSA-N
MW382.45 g/mol
LogP2.44
Rot. Bonds6

About methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate

methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate (PubChem CID 30852454) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
PubChem CID30852454
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Namemethyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2c(F)cccc2F)CC[C@H]1N1CCOCC1
InChIInChI=1S/C20H28F2N2O3/c1-26-20(25)6-5-15-13-23(14-16-17(21)3-2-4-18(16)22)8-7-19(15)24-9-11-27-12-10-24/h2-4,15,19H,5-14H2,1H3/t15-,19+/m0/s1
InChIKeyLUZADCIZIRKYSC-HNAYVOBHSA-N
XLogP2.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate with MolForge

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Related Compounds

Dipiproverine
CID 72072
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
methyl 2-[(5R,6R,9S,13S)-7-[(2,4-difluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137648823
1-[2-(4-Fluorophenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 46041491
methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676683
methyl 4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676684
methyl 4-[(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676685
methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676720
butyl 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 155514921
ethyl 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 118940563
Ethyl1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 2838198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate (CID 30852454) is methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2c(F)cccc2F)CC[C@H]1N1CCOCC1.
What is the InChIKey of methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The InChIKey is LUZADCIZIRKYSC-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-26-20(25)6-5-15-13-23(14-16-17(21)3-2-4-18(16)22)8-7-19(15)24-9-11-27-12-10-24/h2-4,15,19H,5-14H2,1H3/t15-,19+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate has a molecular weight of 382.45 g/mol, XLogP of 2.44, 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)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate is sourced from PubChem (CID 30852454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).