1-benzyl-4,4-dimethylazetidine-2-carboxylic acid

C13H17NO2 — CID 155126918

IUPAC1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
SMILESCC1(C)CC(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(2)8-11(12(15)16)14(13)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,16)
InChIKeyABCDMKGUGOCDTJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.12
Rot. Bonds3

About 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid

1-benzyl-4,4-dimethylazetidine-2-carboxylic acid (PubChem CID 155126918) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
PubChem CID155126918
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
SMILESCC1(C)CC(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(2)8-11(12(15)16)14(13)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,16)
InChIKeyABCDMKGUGOCDTJ-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid
CID 162605389
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
(Z)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 22496642
(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 87175148
(3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid
CID 175475122
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone
CID 101178309
(1-benzyl-4,4-dimethylazetidin-2-yl) formate;(1-benzyl-4,4-dimethylazetidin-2-yl)methanol
CID 164957374
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid (CID 155126918) is 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid is CC1(C)CC(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid?
The InChIKey is ABCDMKGUGOCDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)8-11(12(15)16)14(13)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid?
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,4-dimethylazetidine-2-carboxylic acid is sourced from PubChem (CID 155126918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).