1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol

C21H37NO5Si — CID 135012953

IUPAC1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol
SMILESCC(O)C([C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C21H37NO5Si/c1-15(23)19(22(24)13-17-11-9-8-10-12-17)20-18(14-25-16(2)26-20)27-28(6,7)21(3,4)5/h8-12,15-16,18-20,23-24H,13-14H2,1-7H3/t15?,16-,18-,19?,20-/m1/s1
InChIKeyUTHFLYCTBJHEOV-YPIGLURZSA-N
MW411.62 g/mol
LogP3.78
Rot. Bonds7

About 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol

1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol (PubChem CID 135012953) has the molecular formula C21H37NO5Si and a molecular weight of 411.62 g/mol. Its IUPAC name is 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol
PubChem CID135012953
Molecular FormulaC21H37NO5Si
Molecular Weight411.62 g/mol
Exact Mass411.24
IUPAC Name1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol
SMILESCC(O)C([C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C21H37NO5Si/c1-15(23)19(22(24)13-17-11-9-8-10-12-17)20-18(14-25-16(2)26-20)27-28(6,7)21(3,4)5/h8-12,15-16,18-20,23-24H,13-14H2,1-7H3/t15?,16-,18-,19?,20-/m1/s1
InChIKeyUTHFLYCTBJHEOV-YPIGLURZSA-N
XLogP3.78
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-ol
CID 11221002
(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
[(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
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
(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
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035
[(4R,5S)-5-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 24805375
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624549
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol?
The IUPAC name of 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol (CID 135012953) is 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol.
What is the SMILES notation for 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol?
The canonical SMILES for 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol is CC(O)C([C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol?
The InChIKey is UTHFLYCTBJHEOV-YPIGLURZSA-N. The full InChI is InChI=1S/C21H37NO5Si/c1-15(23)19(22(24)13-17-11-9-8-10-12-17)20-18(14-25-16(2)26-20)27-28(6,7)21(3,4)5/h8-12,15-16,18-20,23-24H,13-14H2,1-7H3/t15?,16-,18-,19?,20-/m1/s1.
What are the key properties of 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol?
1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol has a molecular weight of 411.62 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol is sourced from PubChem (CID 135012953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).