tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate

C35H44FNO6 — CID 69222316

IUPACtert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H44FNO6/c1-24(2)28(37-34(38)43-35(3,4)5)29-30(39-21-25-15-9-6-10-16-25)31(40-22-26-17-11-7-12-18-26)32(33(36)42-29)41-23-27-19-13-8-14-20-27/h6-20,24,28-33H,21-23H2,1-5H3,(H,37,38)
InChIKeyVLENKLHFAJDUMZ-UHFFFAOYSA-N
MW593.74 g/mol
LogP6.99
Rot. Bonds12

About tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate (PubChem CID 69222316) has the molecular formula C35H44FNO6 and a molecular weight of 593.74 g/mol. Its IUPAC name is tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
PubChem CID69222316
Molecular FormulaC35H44FNO6
Molecular Weight593.74 g/mol
Exact Mass593.32
IUPAC Nametert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H44FNO6/c1-24(2)28(37-34(38)43-35(3,4)5)29-30(39-21-25-15-9-6-10-16-25)31(40-22-26-17-11-7-12-18-26)32(33(36)42-29)41-23-27-19-13-8-14-20-27/h6-20,24,28-33H,21-23H2,1-5H3,(H,37,38)
InChIKeyVLENKLHFAJDUMZ-UHFFFAOYSA-N
XLogP6.99
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
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-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate (CID 69222316) is tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate?
The InChIKey is VLENKLHFAJDUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FNO6/c1-24(2)28(37-34(38)43-35(3,4)5)29-30(39-21-25-15-9-6-10-16-25)31(40-22-26-17-11-7-12-18-26)32(33(36)42-29)41-23-27-19-13-8-14-20-27/h6-20,24,28-33H,21-23H2,1-5H3,(H,37,38).
What are the key properties of tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[1-[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, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 69222316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).