tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane

C21H33NO5Si — CID 140905054

IUPACtert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane
SMILESC=CCO[C@H]1CCC[C@@H]1Oc1ccc(CO[Si](C)(C)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H33NO5Si/c1-7-13-25-19-9-8-10-20(19)27-18-12-11-16(14-17(18)22(23)24)15-26-28(5,6)21(2,3)4/h7,11-12,14,19-20H,1,8-10,13,15H2,2-6H3/t19-,20-/m0/s1
InChIKeyFUXCAQSDXLPGKK-PMACEKPBSA-N
MW407.58 g/mol
LogP5.62
Rot. Bonds9

About tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane

tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane (PubChem CID 140905054) has the molecular formula C21H33NO5Si and a molecular weight of 407.58 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane
PubChem CID140905054
Molecular FormulaC21H33NO5Si
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Nametert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane
SMILESC=CCO[C@H]1CCC[C@@H]1Oc1ccc(CO[Si](C)(C)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H33NO5Si/c1-7-13-25-19-9-8-10-20(19)27-18-12-11-16(14-17(18)22(23)24)15-26-28(5,6)21(2,3)4/h7,11-12,14,19-20H,1,8-10,13,15H2,2-6H3/t19-,20-/m0/s1
InChIKeyFUXCAQSDXLPGKK-PMACEKPBSA-N
XLogP5.62
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane (CID 140905054) is tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane is C=CCO[C@H]1CCC[C@@H]1Oc1ccc(CO[Si](C)(C)C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane?
The InChIKey is FUXCAQSDXLPGKK-PMACEKPBSA-N. The full InChI is InChI=1S/C21H33NO5Si/c1-7-13-25-19-9-8-10-20(19)27-18-12-11-16(14-17(18)22(23)24)15-26-28(5,6)21(2,3)4/h7,11-12,14,19-20H,1,8-10,13,15H2,2-6H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane?
tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane has a molecular weight of 407.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyphenyl]methoxy]silane is sourced from PubChem (CID 140905054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).