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

C14H21NO3 — CID 10729436

IUPAC(2S,3R)-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+/m1/s1
InChIKeyRUHUYUYEGPIRCM-MFKMUULPSA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds5

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

(2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine (PubChem CID 10729436) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine.

Molecular Properties

Compound Name(2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine
PubChem CID10729436
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S,3R)-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+/m1/s1
InChIKeyRUHUYUYEGPIRCM-MFKMUULPSA-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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Related Compounds

(2R,3S)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine
CID 101012391
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
(2S,5R)-1-(4-methoxyphenyl)-2,5-dimethylpiperazine
CID 95443898
1-(4-methoxyphenyl)-2-methyl-4-pentan-3-ylpiperazine
CID 20735315
3,7-bis(4-methoxyphenyl)-1,5,3,7-ditelluradiazocane
CID 15908643
2-(dimethoxymethyl)-1-(4-methoxyphenyl)-2,3-dihydropyridin-4-one
CID 24744448
2-ethyl-1-(4-methoxyphenyl)-5-(2-methylpropyl)piperazine
CID 64930546
1-(4-methoxyphenyl)-N,2-dimethylpiperidin-4-amine
CID 54975421
5-ethyl-1-(4-methoxyphenyl)-2,5-dimethylpiperazine
CID 64930940
(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine
CID 11361595
1,3-bis(4-methoxyphenyl)-2H-imidazole
CID 151621895
(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine
CID 156901039

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine?
The IUPAC name of (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine (CID 10729436) is (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine.
What is the SMILES notation for (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine?
The canonical SMILES for (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine is COc1ccc(N2C[C@@H](C)[C@H]2C(OC)OC)cc1.
What is the InChIKey of (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine?
The InChIKey is RUHUYUYEGPIRCM-MFKMUULPSA-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+/m1/s1.
What are the key properties of (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine?
(2S,3R)-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 (2S,3R)-2-(dimethoxymethyl)-1-(4-methoxyphenyl)-3-methylazetidine is sourced from PubChem (CID 10729436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).