tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate

C16H19F2NO3 — CID 91667627

IUPACtert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H19F2NO3/c1-16(2,3)22-15(20)19-13-5-4-8-21-14(13)11-9-10(17)6-7-12(11)18/h4,6-9,13-14H,5H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyOLXPRJZWYJVTID-UONOGXRCSA-N
MW311.33 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate

tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 91667627) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
PubChem CID91667627
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H19F2NO3/c1-16(2,3)22-15(20)19-13-5-4-8-21-14(13)11-9-10(17)6-7-12(11)18/h4,6-9,13-14H,5H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyOLXPRJZWYJVTID-UONOGXRCSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 91667627) is tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC=CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The InChIKey is OLXPRJZWYJVTID-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-16(2,3)22-15(20)19-13-5-4-8-21-14(13)11-9-10(17)6-7-12(11)18/h4,6-9,13-14H,5H2,1-3H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 311.33 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 91667627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).