tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane

C25H35NO3Si — CID 58126646

IUPACtert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C25H35NO3Si/c1-25(2,3)30(4,5)29-24(21-9-7-6-8-10-21)22-14-11-20(18-22)17-19-12-15-23(16-13-19)26(27)28/h6-10,12-13,15-16,20,22,24H,11,14,17-18H2,1-5H3/t20-,22-,24+/m0/s1
InChIKeyBXFVKDAVLOUMLB-ODGPQVTHSA-N
MW425.65 g/mol
LogP7.32
Rot. Bonds7

About tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane

tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane (PubChem CID 58126646) has the molecular formula C25H35NO3Si and a molecular weight of 425.65 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane
PubChem CID58126646
Molecular FormulaC25H35NO3Si
Molecular Weight425.65 g/mol
Exact Mass425.24
IUPAC Nametert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C25H35NO3Si/c1-25(2,3)30(4,5)29-24(21-9-7-6-8-10-21)22-14-11-20(18-22)17-19-12-15-23(16-13-19)26(27)28/h6-10,12-13,15-16,20,22,24H,11,14,17-18H2,1-5H3/t20-,22-,24+/m0/s1
InChIKeyBXFVKDAVLOUMLB-ODGPQVTHSA-N
XLogP7.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-[[(1R,3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]cyclopentyl]methyl]pyridin-2-amine
CID 158028190
5-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]cyclopentyl]methyl]pyridin-2-amine
CID 158028191
4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid
CID 159216210
(2S,4R)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane
CID 124828310
(2R,4S)-4-[(4-nitrophenyl)methyl]-2-[(1S)-1-phenylethoxy]oxolane
CID 124828312
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 89049328
tert-butyl-dimethyl-[(S)-phenyl-[(2R,3S)-3-phenyloxiran-2-yl]methoxy]silane
CID 11078347
(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide
CID 102533772
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 67972110
(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 66924447
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 102397506
tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane
CID 11141410

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane (CID 58126646) is tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane is CC(C)(C)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane?
The InChIKey is BXFVKDAVLOUMLB-ODGPQVTHSA-N. The full InChI is InChI=1S/C25H35NO3Si/c1-25(2,3)30(4,5)29-24(21-9-7-6-8-10-21)22-14-11-20(18-22)17-19-12-15-23(16-13-19)26(27)28/h6-10,12-13,15-16,20,22,24H,11,14,17-18H2,1-5H3/t20-,22-,24+/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane?
tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane has a molecular weight of 425.65 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane is sourced from PubChem (CID 58126646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).