(2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine

C14H21NO3 — CID 101012391

IUPAC(2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine
SMILESCOc1ccc(N2C[C@H](C)[C@@H]2C(OC)OC)cc1
InChIInChI=1S/C14H21NO3/c1-10-9-15(13(10)14(17-3)18-4)11-5-7-12(16-2)8-6-11/h5-8,10,13-14H,9H2,1-4H3/t10-,13+/m0/s1
InChIKeyRUHUYUYEGPIRCM-GXFFZTMASA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds5

About (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine

(2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine (PubChem CID 101012391) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine.

Molecular Properties

Compound Name(2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine
PubChem CID101012391
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine
SMILESCOc1ccc(N2C[C@H](C)[C@@H]2C(OC)OC)cc1
InChIInChI=1S/C14H21NO3/c1-10-9-15(13(10)14(17-3)18-4)11-5-7-12(16-2)8-6-11/h5-8,10,13-14H,9H2,1-4H3/t10-,13+/m0/s1
InChIKeyRUHUYUYEGPIRCM-GXFFZTMASA-N
XLogP2.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine?
The IUPAC name of (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine (CID 101012391) is (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine.
What is the SMILES notation for (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine?
The canonical SMILES for (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine is COc1ccc(N2C[C@H](C)[C@@H]2C(OC)OC)cc1.
What is the InChIKey of (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine?
The InChIKey is RUHUYUYEGPIRCM-GXFFZTMASA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-9-15(13(10)14(17-3)18-4)11-5-7-12(16-2)8-6-11/h5-8,10,13-14H,9H2,1-4H3/t10-,13+/m0/s1.
What are the key properties of (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine?
(2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine has a molecular weight of 251.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine is sourced from PubChem (CID 101012391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).