N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide

C25H39NO4Si — CID 11374226

IUPACN-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide
SMILESCC(=O)N(Cc1ccccc1)C1CC=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO4Si/c1-18(27)26(17-19-13-10-9-11-14-19)20-15-12-16-21-23(29-25(5,6)28-21)22(20)30-31(7,8)24(2,3)4/h9-14,16,20-23H,15,17H2,1-8H3/t20?,21-,22-,23-/m0/s1
InChIKeyLAMYLINEFHPYFL-KVROEHFOSA-N
MW445.68 g/mol
LogP5.27
Rot. Bonds5

About N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide

N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide (PubChem CID 11374226) has the molecular formula C25H39NO4Si and a molecular weight of 445.68 g/mol. Its IUPAC name is N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide
PubChem CID11374226
Molecular FormulaC25H39NO4Si
Molecular Weight445.68 g/mol
Exact Mass445.26
IUPAC NameN-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide
SMILESCC(=O)N(Cc1ccccc1)C1CC=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO4Si/c1-18(27)26(17-19-13-10-9-11-14-19)20-15-12-16-21-23(29-25(5,6)28-21)22(20)30-31(7,8)24(2,3)4/h9-14,16,20-23H,15,17H2,1-8H3/t20?,21-,22-,23-/m0/s1
InChIKeyLAMYLINEFHPYFL-KVROEHFOSA-N
XLogP5.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzyl-2,2,2-trifluoroacetamide
CID 11090226
N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide
CID 101074076
N-benzyl-N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-yl]-2,2,2-trifluoroacetamide
CID 177587285
N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
CID 11045666
N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
CID 11098649
N-benzyl-N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-yl]acetamide
CID 11317461
(1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine
CID 11407802
N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
CID 11782453
[(E,5S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enyl] acetate
CID 16220738
tert-butyl N-benzyl-N-[(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxypent-1-en-3-yl]carbamate
CID 56653956
tert-butyl N-benzyl-N-[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]carbamate
CID 56653957
(3aS,4S,8aS)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-amine
CID 101074075

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide?
The IUPAC name of N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide (CID 11374226) is N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide.
What is the SMILES notation for N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide?
The canonical SMILES for N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide is CC(=O)N(Cc1ccccc1)C1CC=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide?
The InChIKey is LAMYLINEFHPYFL-KVROEHFOSA-N. The full InChI is InChI=1S/C25H39NO4Si/c1-18(27)26(17-19-13-10-9-11-14-19)20-15-12-16-21-23(29-25(5,6)28-21)22(20)30-31(7,8)24(2,3)4/h9-14,16,20-23H,15,17H2,1-8H3/t20?,21-,22-,23-/m0/s1.
What are the key properties of N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide?
N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide has a molecular weight of 445.68 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzylacetamide is sourced from PubChem (CID 11374226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).