1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid

C13H17NO2 — CID 65071734

IUPAC1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
SMILESCc1ccc(C(C)N2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2/c1-9-3-5-11(6-4-9)10(2)14-7-12(8-14)13(15)16/h3-6,10,12H,7-8H2,1-2H3,(H,15,16)
InChIKeyGMFHPPGIBLGTQX-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.07
Rot. Bonds3

About 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid

1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid (PubChem CID 65071734) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
PubChem CID65071734
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
SMILESCc1ccc(C(C)N2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2/c1-9-3-5-11(6-4-9)10(2)14-7-12(8-14)13(15)16/h3-6,10,12H,7-8H2,1-2H3,(H,15,16)
InChIKeyGMFHPPGIBLGTQX-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid
CID 59451855
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
4-methyl-1-[1-(4-methylphenyl)ethyl]pyrrolidin-3-amine
CID 103575368
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid
CID 65071687
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(1R)-1-thiophen-2-ylethyl]azetidine-3-carboxylic acid
CID 96927128
1-[4-[1-(4-methylphenyl)ethyl]piperazin-1-yl]ethanone
CID 155201573
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
CID 10363916
1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65072000

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid (CID 65071734) is 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid is Cc1ccc(C(C)N2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid?
The InChIKey is GMFHPPGIBLGTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-3-5-11(6-4-9)10(2)14-7-12(8-14)13(15)16/h3-6,10,12H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid?
1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65071734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).