(1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol

C28H39N2O4Si+ — CID 134940129

IUPAC(1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol
SMILESC[C@H]1[C@H]([N+](=O)[O-])[C@H](O)CC[C@H]1/C=[N+]1\CCC[C@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H39N2O4Si/c1-21-22(17-18-25(31)27(21)30(32)33)20-29-19-11-16-26(29)28(34-35(2,3)4,23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,20-22,25-27,31H,11,16-19H2,1-4H3/q+1/b29-20+/t21-,22+,25-,26+,27+/m1/s1
InChIKeyKJDGYDKHGJEUNM-POHBYLGGSA-N
MW495.72 g/mol
LogP5.08
Rot. Bonds7

About (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol

(1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol (PubChem CID 134940129) has the molecular formula C28H39N2O4Si+ and a molecular weight of 495.72 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol
PubChem CID134940129
Molecular FormulaC28H39N2O4Si+
Molecular Weight495.72 g/mol
Exact Mass495.27
IUPAC Name(1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol
SMILESC[C@H]1[C@H]([N+](=O)[O-])[C@H](O)CC[C@H]1/C=[N+]1\CCC[C@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H39N2O4Si/c1-21-22(17-18-25(31)27(21)30(32)33)20-29-19-11-16-26(29)28(34-35(2,3)4,23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,20-22,25-27,31H,11,16-19H2,1-4H3/q+1/b29-20+/t21-,22+,25-,26+,27+/m1/s1
InChIKeyKJDGYDKHGJEUNM-POHBYLGGSA-N
XLogP5.08
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-[(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
1-[2-[Diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol
CID 53310570
trimethyl-[[(2S)-1-[(4S,5R,6R)-5-methyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 102580762

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol (CID 134940129) is (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol is C[C@H]1[C@H]([N+](=O)[O-])[C@H](O)CC[C@H]1/C=[N+]1\CCC[C@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol?
The InChIKey is KJDGYDKHGJEUNM-POHBYLGGSA-N. The full InChI is InChI=1S/C28H39N2O4Si/c1-21-22(17-18-25(31)27(21)30(32)33)20-29-19-11-16-26(29)28(34-35(2,3)4,23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,20-22,25-27,31H,11,16-19H2,1-4H3/q+1/b29-20+/t21-,22+,25-,26+,27+/m1/s1.
What are the key properties of (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol?
(1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol has a molecular weight of 495.72 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-ol is sourced from PubChem (CID 134940129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).