[[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane

C32H40N2O3Si — CID 134838677

IUPAC[[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
SMILESCC1(C)C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C32H40N2O3Si/c1-31(2)28(24-16-9-6-10-17-24)29(34(35)36)30(31)33-23-15-22-27(33)32(37-38(3,4)5,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27-30H,15,22-23H2,1-5H3/t27-,28-,29-,30?/m0/s1
InChIKeyJAVPHQRGZJHXCG-UNVCSADESA-N
MW528.77 g/mol
LogP7.08
Rot. Bonds8

About [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane

[[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane (PubChem CID 134838677) has the molecular formula C32H40N2O3Si and a molecular weight of 528.77 g/mol. Its IUPAC name is [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane.

Molecular Properties

Compound Name[[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
PubChem CID134838677
Molecular FormulaC32H40N2O3Si
Molecular Weight528.77 g/mol
Exact Mass528.28
IUPAC Name[[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
SMILESCC1(C)C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C32H40N2O3Si/c1-31(2)28(24-16-9-6-10-17-24)29(34(35)36)30(31)33-23-15-22-27(33)32(37-38(3,4)5,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27-30H,15,22-23H2,1-5H3/t27-,28-,29-,30?/m0/s1
InChIKeyJAVPHQRGZJHXCG-UNVCSADESA-N
XLogP7.08
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.08
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
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-[(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
[[(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-[[(2S)-1-[(1S,2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 101804313
[[(2S)-1-[(1S,2R,3S,4S)-2-ethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 101804314
trimethyl-[[(2S)-1-[(1S,2S,3S,4R)-2-nitro-3-phenyl-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 101804316
trimethyl-[[(2S)-1-[(1S,2S,3R,4R)-2-nitro-3,4-di(propan-2-yl)cyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 101804317

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The IUPAC name of [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane (CID 134838677) is [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane.
What is the SMILES notation for [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The canonical SMILES for [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane is CC1(C)C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The InChIKey is JAVPHQRGZJHXCG-UNVCSADESA-N. The full InChI is InChI=1S/C32H40N2O3Si/c1-31(2)28(24-16-9-6-10-17-24)29(34(35)36)30(31)33-23-15-22-27(33)32(37-38(3,4)5,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27-30H,15,22-23H2,1-5H3/t27-,28-,29-,30?/m0/s1.
What are the key properties of [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
[[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane has a molecular weight of 528.77 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane is sourced from PubChem (CID 134838677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).