tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate

C31H43F6NO4Si — CID 53330429

IUPACtert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)[C@@H](CCCO[Si](C)(C)C(C)(C)C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H43F6NO4Si/c1-28(2,3)42-27(39)38-26(22-13-10-9-11-14-22)25(15-12-16-41-43(7,8)29(4,5)6)40-20-21-17-23(30(32,33)34)19-24(18-21)31(35,36)37/h9-11,13-14,17-19,25-26H,12,15-16,20H2,1-8H3,(H,38,39)/t25-,26?/m1/s1
InChIKeyMLUVBBOQSXIASK-DCWQJPKNSA-N
MW635.76 g/mol
LogP9.68
Rot. Bonds11

About tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate

tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate (PubChem CID 53330429) has the molecular formula C31H43F6NO4Si and a molecular weight of 635.76 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate
PubChem CID53330429
Molecular FormulaC31H43F6NO4Si
Molecular Weight635.76 g/mol
Exact Mass635.29
IUPAC Nametert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)[C@@H](CCCO[Si](C)(C)C(C)(C)C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H43F6NO4Si/c1-28(2,3)42-27(39)38-26(22-13-10-9-11-14-22)25(15-12-16-41-43(7,8)29(4,5)6)40-20-21-17-23(30(32,33)34)19-24(18-21)31(35,36)37/h9-11,13-14,17-19,25-26H,12,15-16,20H2,1-8H3,(H,38,39)/t25-,26?/m1/s1
InChIKeyMLUVBBOQSXIASK-DCWQJPKNSA-N
XLogP9.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate (CID 53330429) is tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate is CC(C)(C)OC(=O)NC(c1ccccc1)[C@@H](CCCO[Si](C)(C)C(C)(C)C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate?
The InChIKey is MLUVBBOQSXIASK-DCWQJPKNSA-N. The full InChI is InChI=1S/C31H43F6NO4Si/c1-28(2,3)42-27(39)38-26(22-13-10-9-11-14-22)25(15-12-16-41-43(7,8)29(4,5)6)40-20-21-17-23(30(32,33)34)19-24(18-21)31(35,36)37/h9-11,13-14,17-19,25-26H,12,15-16,20H2,1-8H3,(H,38,39)/t25-,26?/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate?
tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate has a molecular weight of 635.76 g/mol, XLogP of 9.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate is sourced from PubChem (CID 53330429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).