(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine

C23H41NO5Si — CID 102276966

IUPAC(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCOC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OC[C@@H]1NCc1ccccc1
InChIInChI=1S/C23H41NO5Si/c1-22(2,3)30(8,9)29-20(21(25-6)26-7)19-18(16-27-23(4,5)28-19)24-15-17-13-11-10-12-14-17/h10-14,18-21,24H,15-16H2,1-9H3/t18-,19+,20+/m0/s1
InChIKeyULSVISRQJAMYLQ-XUVXKRRUSA-N
MW439.67 g/mol
LogP4.31
Rot. Bonds9

About (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine

(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 102276966) has the molecular formula C23H41NO5Si and a molecular weight of 439.67 g/mol. Its IUPAC name is (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID102276966
Molecular FormulaC23H41NO5Si
Molecular Weight439.67 g/mol
Exact Mass439.28
IUPAC Name(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCOC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OC[C@@H]1NCc1ccccc1
InChIInChI=1S/C23H41NO5Si/c1-22(2,3)30(8,9)29-20(21(25-6)26-7)19-18(16-27-23(4,5)28-19)24-15-17-13-11-10-12-14-17/h10-14,18-21,24H,15-16H2,1-9H3/t18-,19+,20+/m0/s1
InChIKeyULSVISRQJAMYLQ-XUVXKRRUSA-N
XLogP4.31
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.67
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine
CID 11374335
(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 11497779
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649
(1R,2R)-2-(benzylamino)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 14704936
(3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol
CID 101374560
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
CID 102073006
(S,Z)-N-Benzyl-4-((tert-butyldimethylsilyl)oxy)-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine
CID 134813857
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
(E,1S,2S)-N-benzhydryl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-2-amine
CID 134841599

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 102276966) is (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine is COC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OC[C@@H]1NCc1ccccc1.
What is the InChIKey of (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is ULSVISRQJAMYLQ-XUVXKRRUSA-N. The full InChI is InChI=1S/C23H41NO5Si/c1-22(2,3)30(8,9)29-20(21(25-6)26-7)19-18(16-27-23(4,5)28-19)24-15-17-13-11-10-12-14-17/h10-14,18-21,24H,15-16H2,1-9H3/t18-,19+,20+/m0/s1.
What are the key properties of (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
(4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 439.67 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-benzyl-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 102276966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).