4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol

C32H40N2O5Si — CID 170677638

IUPAC4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol
SMILESCC(C)(C)[Si](O[C@@H]1COC[C@]1(C)N1CCC(c2ccc(O)c([N+](=O)[O-])c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40N2O5Si/c1-31(2,3)40(26-11-7-5-8-12-26,27-13-9-6-10-14-27)39-30-22-38-23-32(30,4)33-19-17-24(18-20-33)25-15-16-29(35)28(21-25)34(36)37/h5-16,21,24,30,35H,17-20,22-23H2,1-4H3/t30-,32+/m1/s1
InChIKeyCBBOWGWIBQIUOE-BHYZAODMSA-N
MW560.77 g/mol
LogP5.21
Rot. Bonds7

About 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol

4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol (PubChem CID 170677638) has the molecular formula C32H40N2O5Si and a molecular weight of 560.77 g/mol. Its IUPAC name is 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol.

Molecular Properties

Compound Name4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol
PubChem CID170677638
Molecular FormulaC32H40N2O5Si
Molecular Weight560.77 g/mol
Exact Mass560.27
IUPAC Name4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol
SMILESCC(C)(C)[Si](O[C@@H]1COC[C@]1(C)N1CCC(c2ccc(O)c([N+](=O)[O-])c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40N2O5Si/c1-31(2,3)40(26-11-7-5-8-12-26,27-13-9-6-10-14-27)39-30-22-38-23-32(30,4)33-19-17-24(18-20-33)25-15-16-29(35)28(21-25)34(36)37/h5-16,21,24,30,35H,17-20,22-23H2,1-4H3/t30-,32+/m1/s1
InChIKeyCBBOWGWIBQIUOE-BHYZAODMSA-N
XLogP5.21
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol?
The IUPAC name of 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol (CID 170677638) is 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol.
What is the SMILES notation for 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol?
The canonical SMILES for 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol is CC(C)(C)[Si](O[C@@H]1COC[C@]1(C)N1CCC(c2ccc(O)c([N+](=O)[O-])c2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol?
The InChIKey is CBBOWGWIBQIUOE-BHYZAODMSA-N. The full InChI is InChI=1S/C32H40N2O5Si/c1-31(2,3)40(26-11-7-5-8-12-26,27-13-9-6-10-14-27)39-30-22-38-23-32(30,4)33-19-17-24(18-20-33)25-15-16-29(35)28(21-25)34(36)37/h5-16,21,24,30,35H,17-20,22-23H2,1-4H3/t30-,32+/m1/s1.
What are the key properties of 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol?
4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol has a molecular weight of 560.77 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol is sourced from PubChem (CID 170677638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).