(2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid

C14H19NO3 — CID 99937830

IUPAC(2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid
SMILESCOc1c(C)cc(C)cc1CN1CC[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-6-10(2)13(18-3)11(7-9)8-15-5-4-12(15)14(16)17/h6-7,12H,4-5,8H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyIHZVICUZHYJTJR-LBPRGKRZSA-N
MW249.31 g/mol
LogP1.97
Rot. Bonds4

About (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid

(2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid (PubChem CID 99937830) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid
PubChem CID99937830
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid
SMILESCOc1c(C)cc(C)cc1CN1CC[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-6-10(2)13(18-3)11(7-9)8-15-5-4-12(15)14(16)17/h6-7,12H,4-5,8H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyIHZVICUZHYJTJR-LBPRGKRZSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5235973
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4675530
1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216
2-(2-methoxy-3,5-dimethylphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110769302
N'-[[(3S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]oxamide
CID 95192416
1-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperidin-4-one
CID 98019322
2-(2-methoxy-3,5-dimethylphenyl)acetamide
CID 82491159
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid (CID 99937830) is (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid is COc1c(C)cc(C)cc1CN1CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid?
The InChIKey is IHZVICUZHYJTJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-6-10(2)13(18-3)11(7-9)8-15-5-4-12(15)14(16)17/h6-7,12H,4-5,8H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid?
(2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 99937830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).