3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid

C14H20FNO2 — CID 122037359

IUPAC3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid
SMILESCC(CCc1cccc(F)c1)N(C)CCC(=O)O
InChIInChI=1S/C14H20FNO2/c1-11(16(2)9-8-14(17)18)6-7-12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3,(H,17,18)
InChIKeyMOTAPHDVQHOPDO-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.55
Rot. Bonds7

About 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid

3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid (PubChem CID 122037359) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid
PubChem CID122037359
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid
SMILESCC(CCc1cccc(F)c1)N(C)CCC(=O)O
InChIInChI=1S/C14H20FNO2/c1-11(16(2)9-8-14(17)18)6-7-12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3,(H,17,18)
InChIKeyMOTAPHDVQHOPDO-UHFFFAOYSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679
(2S)-2-[(3-fluorophenyl)methyl-methylamino]-N-phenylpropanamide
CID 8516170
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
CID 84750047
3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119912217
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250452
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
2-[(3-fluorophenyl)methyl-methylamino]hexanoic acid
CID 113373573
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190319
(2R)-N-benzhydryl-2-[(3-fluorophenyl)methyl-methylamino]propanamide
CID 8516208
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid?
The IUPAC name of 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid (CID 122037359) is 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid.
What is the SMILES notation for 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid?
The canonical SMILES for 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid is CC(CCc1cccc(F)c1)N(C)CCC(=O)O.
What is the InChIKey of 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid?
The InChIKey is MOTAPHDVQHOPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-11(16(2)9-8-14(17)18)6-7-12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid?
3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid is sourced from PubChem (CID 122037359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).