trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane

C31H38N2O3Si — CID 134838471

IUPACtrimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
SMILESC[C@H]1C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C31H38N2O3Si/c1-23-28(24-15-8-5-9-16-24)30(33(34)35)29(23)32-22-14-21-27(32)31(36-37(2,3)4,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,23,27-30H,14,21-22H2,1-4H3/t23-,27+,28+,29?,30+/m1/s1
InChIKeyKRSFUFGDVMUVHG-QPWGRPHKSA-N
MW514.74 g/mol
LogP6.69
Rot. Bonds8

About trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane

trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane (PubChem CID 134838471) has the molecular formula C31H38N2O3Si and a molecular weight of 514.74 g/mol. Its IUPAC name is trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane.

Molecular Properties

Compound Nametrimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
PubChem CID134838471
Molecular FormulaC31H38N2O3Si
Molecular Weight514.74 g/mol
Exact Mass514.27
IUPAC Nametrimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
SMILESC[C@H]1C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C31H38N2O3Si/c1-23-28(24-15-8-5-9-16-24)30(33(34)35)29(23)32-22-14-21-27(32)31(36-37(2,3)4,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,23,27-30H,14,21-22H2,1-4H3/t23-,27+,28+,29?,30+/m1/s1
InChIKeyKRSFUFGDVMUVHG-QPWGRPHKSA-N
XLogP6.69
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2S)-1-[(1S,2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 101804318
[diphenyl-[(2S)-1-[(E)-2-phenylethenyl]pyrrolidin-2-yl]methoxy]-trimethylsilane
CID 102026757
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-[(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
[[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 134838677
trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane
CID 134838759
[[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 135004294
[diphenyl-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane;[(E)-2-nitroethenyl]benzene
CID 158756883
trimethyl-[[(2R)-1-methylpyrrolidin-2-yl]-diphenylmethoxy]silane
CID 164583010
trimethyl-[[(2S)-1-[(1S,2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 101804313

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane?
The IUPAC name of trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane (CID 134838471) is trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane.
What is the SMILES notation for trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane?
The canonical SMILES for trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane is C[C@H]1C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane?
The InChIKey is KRSFUFGDVMUVHG-QPWGRPHKSA-N. The full InChI is InChI=1S/C31H38N2O3Si/c1-23-28(24-15-8-5-9-16-24)30(33(34)35)29(23)32-22-14-21-27(32)31(36-37(2,3)4,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,23,27-30H,14,21-22H2,1-4H3/t23-,27+,28+,29?,30+/m1/s1.
What are the key properties of trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane?
trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane has a molecular weight of 514.74 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane is sourced from PubChem (CID 134838471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).