methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate

C12H23FN2O2 — CID 100644073

IUPACmethyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate
SMILESCCN1CCC(N(C)C[C@H](F)C(=O)OC)CC1
InChIInChI=1S/C12H23FN2O2/c1-4-15-7-5-10(6-8-15)14(2)9-11(13)12(16)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyLNFQDZFROBJIGQ-NSHDSACASA-N
MW246.33 g/mol
LogP0.91
Rot. Bonds5

About methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate

methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate (PubChem CID 100644073) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate
PubChem CID100644073
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Namemethyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate
SMILESCCN1CCC(N(C)C[C@H](F)C(=O)OC)CC1
InChIInChI=1S/C12H23FN2O2/c1-4-15-7-5-10(6-8-15)14(2)9-11(13)12(16)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyLNFQDZFROBJIGQ-NSHDSACASA-N
XLogP0.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate?
The IUPAC name of methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate (CID 100644073) is methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate.
What is the SMILES notation for methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate?
The canonical SMILES for methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate is CCN1CCC(N(C)C[C@H](F)C(=O)OC)CC1.
What is the InChIKey of methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate?
The InChIKey is LNFQDZFROBJIGQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-4-15-7-5-10(6-8-15)14(2)9-11(13)12(16)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate?
methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate has a molecular weight of 246.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1-ethylpiperidin-4-yl)-methylamino]-2-fluoropropanoate is sourced from PubChem (CID 100644073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).