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

C27H43NO4Si — CID 11317461

IUPACN-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
SMILESC=CCC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C27H43NO4Si/c1-11-16-22(28(20(3)29)19-21-17-14-13-15-18-21)24(32-33(9,10)26(4,5)6)25-23(12-2)30-27(7,8)31-25/h11-15,17-18,22-25H,1-2,16,19H2,3-10H3/t22?,23-,24-,25-/m0/s1
InChIKeyNGIMNZMNDKZHMQ-ZDZYZNPZSA-N
MW473.73 g/mol
LogP6.08
Rot. Bonds10

About 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

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 (PubChem CID 11317461) has the molecular formula C27H43NO4Si and a molecular weight of 473.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID11317461
Molecular FormulaC27H43NO4Si
Molecular Weight473.73 g/mol
Exact Mass473.30
IUPAC NameN-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
SMILESC=CCC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C27H43NO4Si/c1-11-16-22(28(20(3)29)19-21-17-14-13-15-18-21)24(32-33(9,10)26(4,5)6)25-23(12-2)30-27(7,8)31-25/h11-15,17-18,22-25H,1-2,16,19H2,3-10H3/t22?,23-,24-,25-/m0/s1
InChIKeyNGIMNZMNDKZHMQ-ZDZYZNPZSA-N
XLogP6.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 56.08
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

(5R)-1-benzyl-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 10884298
(E,4S,5S)-4-[benzyl(methyl)amino]-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxypent-2-enal
CID 134836303
(5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]piperidin-2-one
CID 135012517
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
benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 71613401
(1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 71613602
(4R)-3-benzyl-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
CID 10590550
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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide
CID 11185702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C)N(Cc1ccccc1)C(C)=O.
What is the InChIKey of 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?
The InChIKey is NGIMNZMNDKZHMQ-ZDZYZNPZSA-N. The full InChI is InChI=1S/C27H43NO4Si/c1-11-16-22(28(20(3)29)19-21-17-14-13-15-18-21)24(32-33(9,10)26(4,5)6)25-23(12-2)30-27(7,8)31-25/h11-15,17-18,22-25H,1-2,16,19H2,3-10H3/t22?,23-,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.73 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11317461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).