[[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane

C31H46N2O3Si — CID 135004294

IUPAC[[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
SMILESCC(C)[C@H]1C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1C(C)(C)C
InChIInChI=1S/C31H46N2O3Si/c1-22(2)26-27(30(3,4)5)29(33(34)35)28(26)32-21-15-20-25(32)31(36-37(6,7)8,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,22,25-29H,15,20-21H2,1-8H3/t25-,26+,27+,28?,29-/m0/s1
InChIKeySEZQGWLSIMLWEM-NNDMGNLASA-N
MW522.81 g/mol
LogP7.21
Rot. Bonds8

About [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane

[[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane (PubChem CID 135004294) has the molecular formula C31H46N2O3Si and a molecular weight of 522.81 g/mol. Its IUPAC name is [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane.

Molecular Properties

Compound Name[[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
PubChem CID135004294
Molecular FormulaC31H46N2O3Si
Molecular Weight522.81 g/mol
Exact Mass522.33
IUPAC Name[[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
SMILESCC(C)[C@H]1C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1C(C)(C)C
InChIInChI=1S/C31H46N2O3Si/c1-22(2)26-27(30(3,4)5)29(33(34)35)28(26)32-21-15-20-25(32)31(36-37(6,7)8,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,22,25-29H,15,20-21H2,1-8H3/t25-,26+,27+,28?,29-/m0/s1
InChIKeySEZQGWLSIMLWEM-NNDMGNLASA-N
XLogP7.21
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 57.21
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

trimethyl-[[(2S)-1-[(E)-3-methylbut-1-enyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 101799641
[[(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-[(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
[[(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
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
[[(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
trimethyl-[[(2S)-1-[(Z)-3-methylbut-1-enyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 101804319

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The IUPAC name of [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane (CID 135004294) is [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane.
What is the SMILES notation for [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The canonical SMILES for [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane is CC(C)[C@H]1C(N2CCC[C@H]2C(O[Si](C)(C)C)(c2ccccc2)c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1C(C)(C)C.
What is the InChIKey of [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
The InChIKey is SEZQGWLSIMLWEM-NNDMGNLASA-N. The full InChI is InChI=1S/C31H46N2O3Si/c1-22(2)26-27(30(3,4)5)29(33(34)35)28(26)32-21-15-20-25(32)31(36-37(6,7)8,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,22,25-29H,15,20-21H2,1-8H3/t25-,26+,27+,28?,29-/m0/s1.
What are the key properties of [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane?
[[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane has a molecular weight of 522.81 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane is sourced from PubChem (CID 135004294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).