tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate

C16H19F2NO4 — CID 59215137

IUPACtert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)COC1c1cc(F)ccc1F
InChIInChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t13-,14?/m0/s1
InChIKeyOTCULXVRRSCLLI-LSLKUGRBSA-N
MW327.33 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate

tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate (PubChem CID 59215137) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
PubChem CID59215137
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Nametert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)COC1c1cc(F)ccc1F
InChIInChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t13-,14?/m0/s1
InChIKeyOTCULXVRRSCLLI-LSLKUGRBSA-N
XLogP2.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate (CID 59215137) is tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(=O)COC1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate?
The InChIKey is OTCULXVRRSCLLI-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t13-,14?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate?
tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate has a molecular weight of 327.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-oxooxan-3-yl]carbamate is sourced from PubChem (CID 59215137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).