tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate

C16H18F3NO4 — CID 59215138

IUPACtert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)COC1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3NO4/c1-16(2,3)24-15(22)20-13-4-8(21)7-23-14(13)9-5-11(18)12(19)6-10(9)17/h5-6,13-14H,4,7H2,1-3H3,(H,20,22)/t13-,14?/m0/s1
InChIKeyCMWIXZDVRJMOAE-LSLKUGRBSA-N
MW345.32 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate

tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate (PubChem CID 59215138) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate
PubChem CID59215138
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Nametert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)COC1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3NO4/c1-16(2,3)24-15(22)20-13-4-8(21)7-23-14(13)9-5-11(18)12(19)6-10(9)17/h5-6,13-14H,4,7H2,1-3H3,(H,20,22)/t13-,14?/m0/s1
InChIKeyCMWIXZDVRJMOAE-LSLKUGRBSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate (CID 59215138) is tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(=O)COC1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate?
The InChIKey is CMWIXZDVRJMOAE-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-16(2,3)24-15(22)20-13-4-8(21)7-23-14(13)9-5-11(18)12(19)6-10(9)17/h5-6,13-14H,4,7H2,1-3H3,(H,20,22)/t13-,14?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate?
tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate has a molecular weight of 345.32 g/mol, XLogP of 3.03, 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)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate is sourced from PubChem (CID 59215138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).