methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate

C17H21FN2O3 — CID 75426455

IUPACmethyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate
SMILESCOC(=O)CCN(Cc1cc(F)ccc1C#N)C1CCOCC1
InChIInChI=1S/C17H21FN2O3/c1-22-17(21)4-7-20(16-5-8-23-9-6-16)12-14-10-15(18)3-2-13(14)11-19/h2-3,10,16H,4-9,12H2,1H3
InChIKeyNAKAHWIOUUJNLH-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.24
Rot. Bonds6

About methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate

methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate (PubChem CID 75426455) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate
PubChem CID75426455
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Namemethyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate
SMILESCOC(=O)CCN(Cc1cc(F)ccc1C#N)C1CCOCC1
InChIInChI=1S/C17H21FN2O3/c1-22-17(21)4-7-20(16-5-8-23-9-6-16)12-14-10-15(18)3-2-13(14)11-19/h2-3,10,16H,4-9,12H2,1H3
InChIKeyNAKAHWIOUUJNLH-UHFFFAOYSA-N
XLogP2.24
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate (CID 75426455) is methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate is COC(=O)CCN(Cc1cc(F)ccc1C#N)C1CCOCC1.
What is the InChIKey of methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate?
The InChIKey is NAKAHWIOUUJNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-22-17(21)4-7-20(16-5-8-23-9-6-16)12-14-10-15(18)3-2-13(14)11-19/h2-3,10,16H,4-9,12H2,1H3.
What are the key properties of methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate?
methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate has a molecular weight of 320.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyano-5-fluorophenyl)methyl-(oxan-4-yl)amino]propanoate is sourced from PubChem (CID 75426455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).