tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate

C35H44FNO6 — CID 69350385

IUPACtert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)CC1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H44FNO6/c1-25(21-37-34(38)43-35(2,3)4)20-29-30(39-22-26-14-8-5-9-15-26)31(40-23-27-16-10-6-11-17-27)32(33(36)42-29)41-24-28-18-12-7-13-19-28/h5-19,25,29-33H,20-24H2,1-4H3,(H,37,38)
InChIKeyLEUUGMJFWTZRNZ-UHFFFAOYSA-N
MW593.74 g/mol
LogP6.99
Rot. Bonds13

About tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate (PubChem CID 69350385) has the molecular formula C35H44FNO6 and a molecular weight of 593.74 g/mol. Its IUPAC name is tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
PubChem CID69350385
Molecular FormulaC35H44FNO6
Molecular Weight593.74 g/mol
Exact Mass593.32
IUPAC Nametert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)CC1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H44FNO6/c1-25(21-37-34(38)43-35(2,3)4)20-29-30(39-22-26-14-8-5-9-15-26)31(40-23-27-16-10-6-11-17-27)32(33(36)42-29)41-24-28-18-12-7-13-19-28/h5-19,25,29-33H,20-24H2,1-4H3,(H,37,38)
InChIKeyLEUUGMJFWTZRNZ-UHFFFAOYSA-N
XLogP6.99
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate (CID 69350385) is tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate is CC(CNC(=O)OC(C)(C)C)CC1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate?
The InChIKey is LEUUGMJFWTZRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FNO6/c1-25(21-37-34(38)43-35(2,3)4)20-29-30(39-22-26-14-8-5-9-15-26)31(40-23-27-16-10-6-11-17-27)32(33(36)42-29)41-24-28-18-12-7-13-19-28/h5-19,25,29-33H,20-24H2,1-4H3,(H,37,38).
What are the key properties of tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate has a molecular weight of 593.74 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 69350385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).