3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid

C13H17FN2O2 — CID 68594176

IUPAC3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid
SMILESCc1cc(F)ccc1C(C)NC1CN(C(=O)O)C1
InChIInChI=1S/C13H17FN2O2/c1-8-5-10(14)3-4-12(8)9(2)15-11-6-16(7-11)13(17)18/h3-5,9,11,15H,6-7H2,1-2H3,(H,17,18)
InChIKeyCSOPWCAOWLVKNI-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.15
Rot. Bonds3

About 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid

3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid (PubChem CID 68594176) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid
PubChem CID68594176
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid
SMILESCc1cc(F)ccc1C(C)NC1CN(C(=O)O)C1
InChIInChI=1S/C13H17FN2O2/c1-8-5-10(14)3-4-12(8)9(2)15-11-6-16(7-11)13(17)18/h3-5,9,11,15H,6-7H2,1-2H3,(H,17,18)
InChIKeyCSOPWCAOWLVKNI-UHFFFAOYSA-N
XLogP2.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-fluoro-2-methylphenyl)ethyl]cyclopropanamine
CID 130625932
4-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 122034889
2-chloro-N-cyclopropyl-2-(4-fluoro-2-methylphenyl)acetamide
CID 62224965
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
2-[(1S)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050878
2-[(1R)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050879
2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoro-2-methylphenyl)acetic acid
CID 166267361
2-[1-[(1-cyclopropylpyrrolidin-3-yl)amino]ethyl]-5-fluorophenol
CID 63068697
N-[1-(2,4-difluorophenyl)ethyl]-1,5-dimethylpyrrolidin-3-amine
CID 81300560
5-fluoro-2-[1-[(1-propan-2-ylpiperidin-4-yl)amino]ethyl]phenol
CID 63066713
N-[1-(2,4-difluorophenyl)ethyl]cyclooctanamine
CID 43080967
2-(4-fluoro-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 62136005

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid (CID 68594176) is 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid is Cc1cc(F)ccc1C(C)NC1CN(C(=O)O)C1.
What is the InChIKey of 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid?
The InChIKey is CSOPWCAOWLVKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-8-5-10(14)3-4-12(8)9(2)15-11-6-16(7-11)13(17)18/h3-5,9,11,15H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid?
3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-2-methylphenyl)ethylamino]azetidine-1-carboxylic acid is sourced from PubChem (CID 68594176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).