tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate

C22H24F3NO4 — CID 156693816

IUPACtert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(OCc1ccccc1)[C@@H](CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H24F3NO4/c1-21(2,3)30-20(28)26(29-15-16-10-6-4-7-11-16)19(22(23,24)25)14-18(27)17-12-8-5-9-13-17/h4-13,19H,14-15H2,1-3H3/t19-/m0/s1
InChIKeyMPXXTFMRPLYYSV-IBGZPJMESA-N
MW423.43 g/mol
LogP5.56
Rot. Bonds7

About tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 156693816) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID156693816
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Nametert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(OCc1ccccc1)[C@@H](CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H24F3NO4/c1-21(2,3)30-20(28)26(29-15-16-10-6-4-7-11-16)19(22(23,24)25)14-18(27)17-12-8-5-9-13-17/h4-13,19H,14-15H2,1-3H3/t19-/m0/s1
InChIKeyMPXXTFMRPLYYSV-IBGZPJMESA-N
XLogP5.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate (CID 156693816) is tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N(OCc1ccccc1)[C@@H](CC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is MPXXTFMRPLYYSV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-21(2,3)30-20(28)26(29-15-16-10-6-4-7-11-16)19(22(23,24)25)14-18(27)17-12-8-5-9-13-17/h4-13,19H,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 423.43 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 156693816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).