(2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid

C7H13NO4 — CID 18640525

IUPAC(2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid
SMILESCOC(OC)[C@H]1C[C@@H](C(=O)O)N1
InChIInChI=1S/C7H13NO4/c1-11-7(12-2)5-3-4(8-5)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10)/t4-,5+/m0/s1
InChIKeyXGMUICKARASZSI-CRCLSJGQSA-N
MW175.18 g/mol
LogP-0.58
Rot. Bonds4

About (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid

(2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid (PubChem CID 18640525) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid
PubChem CID18640525
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid
SMILESCOC(OC)[C@H]1C[C@@H](C(=O)O)N1
InChIInChI=1S/C7H13NO4/c1-11-7(12-2)5-3-4(8-5)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10)/t4-,5+/m0/s1
InChIKeyXGMUICKARASZSI-CRCLSJGQSA-N
XLogP-0.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
(2R,4R)-4-methylazetidine-2-carboxylic acid
CID 138039816
4-(1-hydroxyprop-2-enyl)azetidine-2-carboxylic acid
CID 67830856
(2S,4R,6R)-4,6-dimethylpiperidine-2-carboxylic acid
CID 124708734
(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid
CID 89010279
(2R,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 68644523
(4S,5S)-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 118312111
4-amino-5-methylpyrrolidine-2-carboxylic acid
CID 55289228
(4R)-5-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 143979707
(2S,4R)-5-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 89083298
4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid
CID 175574261
5-(1-methoxypropan-2-yl)pyrrolidine-2-carboxylic acid
CID 112575064

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid (CID 18640525) is (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid is COC(OC)[C@H]1C[C@@H](C(=O)O)N1.
What is the InChIKey of (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid?
The InChIKey is XGMUICKARASZSI-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H13NO4/c1-11-7(12-2)5-3-4(8-5)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10)/t4-,5+/m0/s1.
What are the key properties of (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid?
(2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid has a molecular weight of 175.18 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 18640525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).