methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate

C16H22FNO3 — CID 78964080

IUPACmethyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1F)CC1CCCO1
InChIInChI=1S/C16H22FNO3/c1-20-16(19)8-9-18(12-14-6-4-10-21-14)11-13-5-2-3-7-15(13)17/h2-3,5,7,14H,4,6,8-12H2,1H3
InChIKeyHCQNVXDVXHIEEJ-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.37
Rot. Bonds7

About methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 78964080) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
PubChem CID78964080
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1F)CC1CCCO1
InChIInChI=1S/C16H22FNO3/c1-20-16(19)8-9-18(12-14-6-4-10-21-14)11-13-5-2-3-7-15(13)17/h2-3,5,7,14H,4,6,8-12H2,1H3
InChIKeyHCQNVXDVXHIEEJ-UHFFFAOYSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 96549673
methyl 3-[(3-methyl-1,2-oxazol-5-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoate
CID 95628109
N-[(2-fluorophenyl)methyl]-2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]acetamide
CID 60501069
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
methyl 3-[1,2,4-oxadiazol-5-ylmethyl(oxolan-2-ylmethyl)amino]propanoate
CID 115536612
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-[3-methylbut-2-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964303
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
methyl 2-[bis(oxolan-2-ylmethyl)amino]acetate
CID 47039081
methyl 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964261

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate (CID 78964080) is methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate is COC(=O)CCN(Cc1ccccc1F)CC1CCCO1.
What is the InChIKey of methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is HCQNVXDVXHIEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-20-16(19)8-9-18(12-14-6-4-10-21-14)11-13-5-2-3-7-15(13)17/h2-3,5,7,14H,4,6,8-12H2,1H3.
What are the key properties of methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 295.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 78964080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).