1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid

C12H14FNO2 — CID 65072000

IUPAC1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccccc1F)N1CC(C(=O)O)C1
InChIInChI=1S/C12H14FNO2/c1-8(10-4-2-3-5-11(10)13)14-6-9(7-14)12(15)16/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyNGXHXSCNWOKSJR-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.90
Rot. Bonds3

About 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid

1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid (PubChem CID 65072000) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
PubChem CID65072000
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccccc1F)N1CC(C(=O)O)C1
InChIInChI=1S/C12H14FNO2/c1-8(10-4-2-3-5-11(10)13)14-6-9(7-14)12(15)16/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyNGXHXSCNWOKSJR-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 82973600
1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid
CID 65072099
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
4-[1-(2-fluorophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067273
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
CID 65072301
1-[4-[(3S,4S)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837839
1-[4-[(3S,4R)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462079
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
1-[(1R)-1-thiophen-2-ylethyl]azetidine-3-carboxylic acid
CID 96927128
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 82974099

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid (CID 65072000) is 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid is CC(c1ccccc1F)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid?
The InChIKey is NGXHXSCNWOKSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-8(10-4-2-3-5-11(10)13)14-6-9(7-14)12(15)16/h2-5,8-9H,6-7H2,1H3,(H,15,16).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid?
1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65072000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).