methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate

C22H21FN2O3 — CID 66806428

IUPACmethyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN2O3/c1-15(22(26)27-2)24-14-18-4-3-5-21(25-18)16-6-10-19(11-7-16)28-20-12-8-17(23)9-13-20/h3-13,15,24H,14H2,1-2H3/t15-/m0/s1
InChIKeyRPAZAFGDJAYEHU-HNNXBMFYSA-N
MW380.42 g/mol
LogP4.33
Rot. Bonds7

About methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate

methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate (PubChem CID 66806428) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate
PubChem CID66806428
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Namemethyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN2O3/c1-15(22(26)27-2)24-14-18-4-3-5-21(25-18)16-6-10-19(11-7-16)28-20-12-8-17(23)9-13-20/h3-13,15,24H,14H2,1-2H3/t15-/m0/s1
InChIKeyRPAZAFGDJAYEHU-HNNXBMFYSA-N
XLogP4.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate (CID 66806428) is methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate is COC(=O)[C@H](C)NCc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate?
The InChIKey is RPAZAFGDJAYEHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-15(22(26)27-2)24-14-18-4-3-5-21(25-18)16-6-10-19(11-7-16)28-20-12-8-17(23)9-13-20/h3-13,15,24H,14H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate?
methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate has a molecular weight of 380.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methylamino]propanoate is sourced from PubChem (CID 66806428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).