2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid

C13H16FNO3 — CID 54889961

IUPAC2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCC1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c14-10-5-3-9(4-6-10)12(13(16)17)15-8-11-2-1-7-18-11/h3-6,11-12,15H,1-2,7-8H2,(H,16,17)
InChIKeyORDPUTQMFQBWIU-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.72
Rot. Bonds5

About 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid

2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid (PubChem CID 54889961) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
PubChem CID54889961
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCC1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c14-10-5-3-9(4-6-10)12(13(16)17)15-8-11-2-1-7-18-11/h3-6,11-12,15H,1-2,7-8H2,(H,16,17)
InChIKeyORDPUTQMFQBWIU-UHFFFAOYSA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959
2-(4-cyclopropylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 79984283
2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 114453653
2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 55038391
4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid
CID 82347965
2-(cyclopropylmethylamino)-2-(4-fluorophenyl)acetic acid
CID 61002227
1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1-phenylmethanamine
CID 43196282
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 60697164
methyl 2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 60994062
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 30405125

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid (CID 54889961) is 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid is O=C(O)C(NCC1CCCO1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The InChIKey is ORDPUTQMFQBWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-10-5-3-9(4-6-10)12(13(16)17)15-8-11-2-1-7-18-11/h3-6,11-12,15H,1-2,7-8H2,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid has a molecular weight of 253.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid is sourced from PubChem (CID 54889961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).