4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid

C15H20FNO4 — CID 82347965

IUPAC4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid
SMILESO=C(O)CC(NCC1CCCO1)C(O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c16-11-5-3-10(4-6-11)15(20)13(8-14(18)19)17-9-12-2-1-7-21-12/h3-6,12-13,15,17,20H,1-2,7-9H2,(H,18,19)
InChIKeyDKPKJYYQJQTCKA-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.47
Rot. Bonds7

About 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid

4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid (PubChem CID 82347965) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid
PubChem CID82347965
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid
SMILESO=C(O)CC(NCC1CCCO1)C(O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c16-11-5-3-10(4-6-11)15(20)13(8-14(18)19)17-9-12-2-1-7-21-12/h3-6,12-13,15,17,20H,1-2,7-9H2,(H,18,19)
InChIKeyDKPKJYYQJQTCKA-UHFFFAOYSA-N
XLogP1.47
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889961
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779
(3R)-3-(4-fluorophenyl)-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124704080
1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1-phenylmethanamine
CID 43196282
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 30405119
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 30405125
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 60697164
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 55038391
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959
1-(3,4-difluorophenyl)-2-(oxolan-2-ylmethylamino)propan-1-ol
CID 82316272
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid (CID 82347965) is 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid is O=C(O)CC(NCC1CCCO1)C(O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid?
The InChIKey is DKPKJYYQJQTCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c16-11-5-3-10(4-6-11)15(20)13(8-14(18)19)17-9-12-2-1-7-21-12/h3-6,12-13,15,17,20H,1-2,7-9H2,(H,18,19).
What are the key properties of 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid?
4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 82347965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).