(2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C16H16F3N3O4 — CID 140665387

IUPAC(2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(NC(=O)C(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)14(24)20-13(23)12-7-6-11-8-21(12)15(25)22(11)26-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,23,24)/t11-,12+/m1/s1
InChIKeyIDQAISAONYJPII-NEPJUHHUSA-N
MW371.32 g/mol
LogP1.59
Rot. Bonds4

About (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 140665387) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID140665387
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name(2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(NC(=O)C(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)14(24)20-13(23)12-7-6-11-8-21(12)15(25)22(11)26-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,23,24)/t11-,12+/m1/s1
InChIKeyIDQAISAONYJPII-NEPJUHHUSA-N
XLogP1.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 140665387) is (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is O=C(NC(=O)C(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is IDQAISAONYJPII-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c17-16(18,19)14(24)20-13(23)12-7-6-11-8-21(12)15(25)22(11)26-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,23,24)/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 371.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-oxo-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 140665387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).