[[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane

C31H44N2O3Si — CID 102580764

IUPAC[[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
SMILESCC(C)[C@H]1[C@H](N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)O[N+]([O-])=C2CCCC[C@@H]21
InChIInChI=1S/C31H44N2O3Si/c1-23(2)29-26-19-12-13-20-27(26)33(34)35-30(29)32-22-14-21-28(32)31(36-37(3,4)5,24-15-8-6-9-16-24)25-17-10-7-11-18-25/h6-11,15-18,23,26,28-30H,12-14,19-22H2,1-5H3/t26-,28-,29+,30+/m0/s1
InChIKeyKFBIFIKTWVMDNX-ZYVKACNBSA-N
MW520.79 g/mol
LogP6.93
Rot. Bonds7

About [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane

[[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane (PubChem CID 102580764) has the molecular formula C31H44N2O3Si and a molecular weight of 520.79 g/mol. Its IUPAC name is [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane.

Molecular Properties

Compound Name[[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
PubChem CID102580764
Molecular FormulaC31H44N2O3Si
Molecular Weight520.79 g/mol
Exact Mass520.31
IUPAC Name[[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
SMILESCC(C)[C@H]1[C@H](N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)O[N+]([O-])=C2CCCC[C@@H]21
InChIInChI=1S/C31H44N2O3Si/c1-23(2)29-26-19-12-13-20-27(26)33(34)35-30(29)32-22-14-21-28(32)31(36-37(3,4)5,24-15-8-6-9-16-24)25-17-10-7-11-18-25/h6-11,15-18,23,26,28-30H,12-14,19-22H2,1-5H3/t26-,28-,29+,30+/m0/s1
InChIKeyKFBIFIKTWVMDNX-ZYVKACNBSA-N
XLogP6.93
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane with MolForge

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Related Compounds

[diphenyl-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 53310428
[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 102099897
trimethyl-[[(2S)-1-[(4S,5R,6R)-3-methyl-2-oxido-4-phenyl-5-propan-2-yl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 102580761
[[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 102580765
trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 134838471
trimethyl-[[(2S)-1-[(4S,5R)-5-methyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 134838472
trimethyl-[[(2S)-1-[(E,3R)-2-methyl-4-nitro-3-phenylbut-1-enyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 134838473
trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane
CID 134838759
(1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-olate
CID 134940128
trimethyl-[[(2R)-1-methylpyrrolidin-2-yl]-diphenylmethoxy]silane
CID 164583010
[Diphenyl-(1-propylidenepyrrolidin-1-ium-2-yl)methoxy]-trimethylsilane
CID 53310429
1-[2-[Diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol
CID 53310570

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The IUPAC name of [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane (CID 102580764) is [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane.
What is the SMILES notation for [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The canonical SMILES for [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane is CC(C)[C@H]1[C@H](N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)O[N+]([O-])=C2CCCC[C@@H]21.
What is the InChIKey of [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The InChIKey is KFBIFIKTWVMDNX-ZYVKACNBSA-N. The full InChI is InChI=1S/C31H44N2O3Si/c1-23(2)29-26-19-12-13-20-27(26)33(34)35-30(29)32-22-14-21-28(32)31(36-37(3,4)5,24-15-8-6-9-16-24)25-17-10-7-11-18-25/h6-11,15-18,23,26,28-30H,12-14,19-22H2,1-5H3/t26-,28-,29+,30+/m0/s1.
What are the key properties of [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
[[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane has a molecular weight of 520.79 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[(3R,4R,4aR)-1-oxido-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-2,1-benzoxazin-1-ium-3-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane is sourced from PubChem (CID 102580764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).