methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate

C16H24FNO2 — CID 58084188

IUPACmethyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate
SMILESCCCN(Cc1ccccc1)C[C@@H](CF)CC(=O)OC
InChIInChI=1S/C16H24FNO2/c1-3-9-18(12-14-7-5-4-6-8-14)13-15(11-17)10-16(19)20-2/h4-8,15H,3,9-13H2,1-2H3/t15-/m1/s1
InChIKeyWWCYRZNTMULDMH-OAHLLOKOSA-N
MW281.37 g/mol
LogP3.05
Rot. Bonds9

About methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate

methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate (PubChem CID 58084188) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate
PubChem CID58084188
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Namemethyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate
SMILESCCCN(Cc1ccccc1)C[C@@H](CF)CC(=O)OC
InChIInChI=1S/C16H24FNO2/c1-3-9-18(12-14-7-5-4-6-8-14)13-15(11-17)10-16(19)20-2/h4-8,15H,3,9-13H2,1-2H3/t15-/m1/s1
InChIKeyWWCYRZNTMULDMH-OAHLLOKOSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate?
The IUPAC name of methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate (CID 58084188) is methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate.
What is the SMILES notation for methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate?
The canonical SMILES for methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate is CCCN(Cc1ccccc1)C[C@@H](CF)CC(=O)OC.
What is the InChIKey of methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate?
The InChIKey is WWCYRZNTMULDMH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-3-9-18(12-14-7-5-4-6-8-14)13-15(11-17)10-16(19)20-2/h4-8,15H,3,9-13H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate?
methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate has a molecular weight of 281.37 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[benzyl(propyl)amino]methyl]-4-fluorobutanoate is sourced from PubChem (CID 58084188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).