(2S,3S)-3-methylazetidine-2-carboxylic acid

C5H9NO2 — CID 54425638

IUPAC(2S,3S)-3-methylazetidine-2-carboxylic acid
SMILESC[C@H]1CN[C@@H]1C(=O)O
InChIInChI=1S/C5H9NO2/c1-3-2-6-4(3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/t3-,4-/m0/s1
InChIKeyWDWMCQMMMOWQAP-IMJSIDKUSA-N
MW115.13 g/mol
LogP-0.32
Rot. Bonds1

About (2S,3S)-3-methylazetidine-2-carboxylic acid

(2S,3S)-3-methylazetidine-2-carboxylic acid (PubChem CID 54425638) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is (2S,3S)-3-methylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-methylazetidine-2-carboxylic acid
PubChem CID54425638
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name(2S,3S)-3-methylazetidine-2-carboxylic acid
SMILESC[C@H]1CN[C@@H]1C(=O)O
InChIInChI=1S/C5H9NO2/c1-3-2-6-4(3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/t3-,4-/m0/s1
InChIKeyWDWMCQMMMOWQAP-IMJSIDKUSA-N
XLogP-0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Azetidinecarboxylic acid, (S)-
CID 16486
Azetidinecarboxylic Acid
CID 17288
2-Azetidinecarboxylic acid, (+)-
CID 637601
N-Methyl-L-valine
CID 444080
(2S,3S)-3-(carboxymethyl)azetidine-2-carboxylic acid
CID 2733519
N-Methylvaline
CID 4378
4-Methylazetidine-2-carboxylic acid
CID 336073
N-Methyl-D-valine
CID 6951143
N-Ethyl-L-valine
CID 10729971
(2S,3R)-Azetidine-2,3-dicarboxylic acid
CID 18640527
(2R,3R)-azetidine-2,3-dicarboxylic acid
CID 44272658
N-(carboxymethyl)valine
CID 558642

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methylazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-methylazetidine-2-carboxylic acid (CID 54425638) is (2S,3S)-3-methylazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-methylazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-methylazetidine-2-carboxylic acid is C[C@H]1CN[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-methylazetidine-2-carboxylic acid?
The InChIKey is WDWMCQMMMOWQAP-IMJSIDKUSA-N. The full InChI is InChI=1S/C5H9NO2/c1-3-2-6-4(3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/t3-,4-/m0/s1.
What are the key properties of (2S,3S)-3-methylazetidine-2-carboxylic acid?
(2S,3S)-3-methylazetidine-2-carboxylic acid has a molecular weight of 115.13 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methylazetidine-2-carboxylic acid is sourced from PubChem (CID 54425638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).