methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate

C17H23F2NO3 — CID 97250899

IUPACmethyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)N(C)[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H23F2NO3/c1-11(12-6-7-13(18)14(19)8-12)20(4)15(21)9-17(2,3)10-16(22)23-5/h6-8,11H,9-10H2,1-5H3/t11-/m0/s1
InChIKeyIEMPVKNLMFZIFD-NSHDSACASA-N
MW327.37 g/mol
LogP3.46
Rot. Bonds6

About methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate

methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 97250899) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate
PubChem CID97250899
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Namemethyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)N(C)[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H23F2NO3/c1-11(12-6-7-13(18)14(19)8-12)20(4)15(21)9-17(2,3)10-16(22)23-5/h6-8,11H,9-10H2,1-5H3/t11-/m0/s1
InChIKeyIEMPVKNLMFZIFD-NSHDSACASA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate (CID 97250899) is methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate is COC(=O)CC(C)(C)CC(=O)N(C)[C@@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is IEMPVKNLMFZIFD-NSHDSACASA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-11(12-6-7-13(18)14(19)8-12)20(4)15(21)9-17(2,3)10-16(22)23-5/h6-8,11H,9-10H2,1-5H3/t11-/m0/s1.
What are the key properties of methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate?
methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 327.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 97250899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).