methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate

C17H21FN2O3 — CID 96549673

IUPACmethyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccc(C#N)cc1F)C[C@@H]1CCCO1
InChIInChI=1S/C17H21FN2O3/c1-22-17(21)6-7-20(12-15-3-2-8-23-15)11-14-5-4-13(10-19)9-16(14)18/h4-5,9,15H,2-3,6-8,11-12H2,1H3/t15-/m0/s1
InChIKeyJPKKESKRTXOJEE-HNNXBMFYSA-N
MW320.36 g/mol
LogP2.24
Rot. Bonds7

About methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate

methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate (PubChem CID 96549673) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
PubChem CID96549673
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Namemethyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccc(C#N)cc1F)C[C@@H]1CCCO1
InChIInChI=1S/C17H21FN2O3/c1-22-17(21)6-7-20(12-15-3-2-8-23-15)11-14-5-4-13(10-19)9-16(14)18/h4-5,9,15H,2-3,6-8,11-12H2,1H3/t15-/m0/s1
InChIKeyJPKKESKRTXOJEE-HNNXBMFYSA-N
XLogP2.24
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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

Analyze methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964080
methyl 3-[(3-methyl-1,2-oxazol-5-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoate
CID 95628109
3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97221555
methyl 3-[3-methylbut-2-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964303
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
methyl 3-[1,2,4-oxadiazol-5-ylmethyl(oxolan-2-ylmethyl)amino]propanoate
CID 115536612
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
methyl 3-[(3-cyano-3-methylbutyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 115536638
methyl 3-[1,2-oxazol-4-ylmethyl(oxolan-2-ylmethyl)amino]propanoate
CID 115536624
methyl 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964095
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 115536657

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate?
The IUPAC name of methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate (CID 96549673) is methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate?
The canonical SMILES for methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate is COC(=O)CCN(Cc1ccc(C#N)cc1F)C[C@@H]1CCCO1.
What is the InChIKey of methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate?
The InChIKey is JPKKESKRTXOJEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-22-17(21)6-7-20(12-15-3-2-8-23-15)11-14-5-4-13(10-19)9-16(14)18/h4-5,9,15H,2-3,6-8,11-12H2,1H3/t15-/m0/s1.
What are the key properties of methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate?
methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate has a molecular weight of 320.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate is sourced from PubChem (CID 96549673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).