methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate

C19H25F2NO3 — CID 42508162

IUPACmethyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1
InChIInChI=1S/C19H25F2NO3/c1-25-19(24)9-3-8-18(23)22-12-4-5-14(13-22)10-11-15-16(20)6-2-7-17(15)21/h2,6-7,14H,3-5,8-13H2,1H3/t14-/m1/s1
InChIKeyGQXSPEQRZXAYAK-CQSZACIVSA-N
MW353.41 g/mol
LogP3.48
Rot. Bonds7

About methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate

methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 42508162) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
PubChem CID42508162
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Namemethyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1
InChIInChI=1S/C19H25F2NO3/c1-25-19(24)9-3-8-18(23)22-12-4-5-14(13-22)10-11-15-16(20)6-2-7-17(15)21/h2,6-7,14H,3-5,8-13H2,1H3/t14-/m1/s1
InChIKeyGQXSPEQRZXAYAK-CQSZACIVSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate with MolForge

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Related Compounds

methyl 5-oxo-5-[(3R)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459961
methyl 5-oxo-5-[(3S)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459965
4-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95532286
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227
2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
N-[3-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 95551093
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
CID 42240080
1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42593959
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42395196

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate (CID 42508162) is methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1.
What is the InChIKey of methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is GQXSPEQRZXAYAK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-25-19(24)9-3-8-18(23)22-12-4-5-14(13-22)10-11-15-16(20)6-2-7-17(15)21/h2,6-7,14H,3-5,8-13H2,1H3/t14-/m1/s1.
What are the key properties of methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate?
methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 353.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 42508162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).