[(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate

C22H39NO2Si2 — CID 15271131

IUPAC[(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate
SMILESC=C(C[Si](C)(C)C)[C@@H](OC(C)=O)[C@H](C)N(Cc1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C22H39NO2Si2/c1-18(16-26(4,5)6)22(25-20(3)24)19(2)23(17-27(7,8)9)15-21-13-11-10-12-14-21/h10-14,19,22H,1,15-17H2,2-9H3/t19-,22+/m0/s1
InChIKeyHPHRKWIXIDTNTA-SIKLNZKXSA-N
MW405.73 g/mol
LogP5.58
Rot. Bonds10

About [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate

[(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate (PubChem CID 15271131) has the molecular formula C22H39NO2Si2 and a molecular weight of 405.73 g/mol. Its IUPAC name is [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate
PubChem CID15271131
Molecular FormulaC22H39NO2Si2
Molecular Weight405.73 g/mol
Exact Mass405.25
IUPAC Name[(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate
SMILESC=C(C[Si](C)(C)C)[C@@H](OC(C)=O)[C@H](C)N(Cc1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C22H39NO2Si2/c1-18(16-26(4,5)6)22(25-20(3)24)19(2)23(17-27(7,8)9)15-21-13-11-10-12-14-21/h10-14,19,22H,1,15-17H2,2-9H3/t19-,22+/m0/s1
InChIKeyHPHRKWIXIDTNTA-SIKLNZKXSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.73
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Dimethylaminoethyl acrylate benzyl chloride
CID 162073
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 44139789
Benzyldiethyl(2-((2-methyl-1-oxoallyl)oxy)ethyl)ammonium chloride
CID 3016458
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;dimethyl-bis(prop-2-enyl)azanium;dichloride
CID 44149203
[(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate
CID 11080287
[(E,3R,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-1-trimethylsilylpent-1-en-3-yl] acetate
CID 21595745
Trimethyl-[(2-morpholin-4-yl-2-phenylethyl)-bis(trimethylsilyl)silyl]silane
CID 146169662
(s)-[But-3-enyl-(1-phenyl-ethyl)-amino]-acetic acid ethyl ester
CID 10956339
(R)-[But-3-enyl-(1-phenyl-ethyl)-amino]-acetic acid ethyl ester
CID 11161306
2-Acetyloxyethyl-benzyl-dimethylazanium
CID 36080
2-[Dimethylbenzylamino]ethyl 2-methylprop-2-enoate
CID 94531
2-(Acryloyloxy)-N-benzyl-N,N-dimethylethanaminium
CID 162074

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate (CID 15271131) is [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate is C=C(C[Si](C)(C)C)[C@@H](OC(C)=O)[C@H](C)N(Cc1ccccc1)C[Si](C)(C)C.
What is the InChIKey of [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate?
The InChIKey is HPHRKWIXIDTNTA-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H39NO2Si2/c1-18(16-26(4,5)6)22(25-20(3)24)19(2)23(17-27(7,8)9)15-21-13-11-10-12-14-21/h10-14,19,22H,1,15-17H2,2-9H3/t19-,22+/m0/s1.
What are the key properties of [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate?
[(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate has a molecular weight of 405.73 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[benzyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate is sourced from PubChem (CID 15271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).