(E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine

C20H40N2O4Si — CID 10811019

IUPAC(E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
SMILESCOC[C@H]1CCCN1/N=C1\COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40N2O4Si/c1-19(2,3)27(7,8)25-13-11-18-17(15-24-20(4,5)26-18)21-22-12-9-10-16(22)14-23-6/h16,18H,9-15H2,1-8H3/b21-17+/t16-,18-/m1/s1
InChIKeyDYCCXNYWGPRLJU-MPUUSSKYSA-N
MW400.64 g/mol
LogP4.02
Rot. Bonds7

About (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine

(E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine (PubChem CID 10811019) has the molecular formula C20H40N2O4Si and a molecular weight of 400.64 g/mol. Its IUPAC name is (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
PubChem CID10811019
Molecular FormulaC20H40N2O4Si
Molecular Weight400.64 g/mol
Exact Mass400.28
IUPAC Name(E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
SMILESCOC[C@H]1CCCN1/N=C1\COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40N2O4Si/c1-19(2,3)27(7,8)25-13-11-18-17(15-24-20(4,5)26-18)21-22-12-9-10-16(22)14-23-6/h16,18H,9-15H2,1-8H3/b21-17+/t16-,18-/m1/s1
InChIKeyDYCCXNYWGPRLJU-MPUUSSKYSA-N
XLogP4.02
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 177476406
(E,2R)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohexan-1-imine
CID 177427534
(E,4R)-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]pentyl]oxolan-2-yl]butyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 11693306
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 10828234
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine
CID 177488855
ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 177430587
4-tert-butyl-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohexan-1-imine
CID 101088592
(Z,2S)-12-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenyldodecan-1-imine
CID 11027688
tert-butyl-[(2E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpenta-2,4-dienoxy]-dimethylsilane
CID 10969423
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,6,6-tetramethyl-3-[(2S)-2-methylbutyl]oxan-4-imine
CID 135014109
(E)-1-[tert-butyl(dimethyl)silyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine
CID 10913562
(Z,3R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyloxan-2-imine
CID 10922226

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The IUPAC name of (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine (CID 10811019) is (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine.
What is the SMILES notation for (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The canonical SMILES for (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine is COC[C@H]1CCCN1/N=C1\COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The InChIKey is DYCCXNYWGPRLJU-MPUUSSKYSA-N. The full InChI is InChI=1S/C20H40N2O4Si/c1-19(2,3)27(7,8)25-13-11-18-17(15-24-20(4,5)26-18)21-22-12-9-10-16(22)14-23-6/h16,18H,9-15H2,1-8H3/b21-17+/t16-,18-/m1/s1.
What are the key properties of (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
(E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine has a molecular weight of 400.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine is sourced from PubChem (CID 10811019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).