(2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine

C24H24ClNO2 — CID 11132987

IUPAC(2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine
SMILESCOCOC[C@@H]1[C@H](Cl)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24ClNO2/c1-27-18-28-17-22-23(25)26(22)24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22-,23-,26?/m1/s1
InChIKeyJNVXBQQUWXTPLZ-JIISWEIGSA-N
MW393.91 g/mol
LogP4.85
Rot. Bonds8

About (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine

(2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine (PubChem CID 11132987) has the molecular formula C24H24ClNO2 and a molecular weight of 393.91 g/mol. Its IUPAC name is (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine.

Molecular Properties

Compound Name(2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine
PubChem CID11132987
Molecular FormulaC24H24ClNO2
Molecular Weight393.91 g/mol
Exact Mass393.15
IUPAC Name(2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine
SMILESCOCOC[C@@H]1[C@H](Cl)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24ClNO2/c1-27-18-28-17-22-23(25)26(22)24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22-,23-,26?/m1/s1
InChIKeyJNVXBQQUWXTPLZ-JIISWEIGSA-N
XLogP4.85
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tributyl-[(2S,3R)-3-(methoxymethoxy)-1-tritylaziridin-2-yl]stannane
CID 134883974
(2S,3R)-2-(methoxymethoxymethyl)-3-phenyl-1-tritylaziridine
CID 134985606
tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane
CID 135050729
2-(Methoxymethoxymethyl)-1-tritylaziridine
CID 15645593
tributyl-[(2S,3R)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane
CID 11104226
N-benzhydryl-N-(2-chloroethyl)-2-methoxyethanamine
CID 97355356

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine?
The IUPAC name of (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine (CID 11132987) is (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine.
What is the SMILES notation for (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine?
The canonical SMILES for (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine is COCOC[C@@H]1[C@H](Cl)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine?
The InChIKey is JNVXBQQUWXTPLZ-JIISWEIGSA-N. The full InChI is InChI=1S/C24H24ClNO2/c1-27-18-28-17-22-23(25)26(22)24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22-,23-,26?/m1/s1.
What are the key properties of (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine?
(2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine has a molecular weight of 393.91 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-chloro-3-(methoxymethoxymethyl)-1-tritylaziridine is sourced from PubChem (CID 11132987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).