N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C11H12F3N3O4 — CID 155865323

IUPACN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1[C@H]2CNC[C@@H]12)c1ccno1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11N3O2.C2HF3O2/c13-9(7-1-2-11-14-7)12-8-5-3-10-4-6(5)8;3-2(4,5)1(6)7/h1-2,5-6,8,10H,3-4H2,(H,12,13);(H,6,7)/t5-,6+,8?;
InChIKeyCHGRKJXNUJILMW-WQLNLRSUSA-N
MW307.23 g/mol
LogP0.26
Rot. Bonds2

About N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155865323) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155865323
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC NameN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1[C@H]2CNC[C@@H]12)c1ccno1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11N3O2.C2HF3O2/c13-9(7-1-2-11-14-7)12-8-5-3-10-4-6(5)8;3-2(4,5)1(6)7/h1-2,5-6,8,10H,3-4H2,(H,12,13);(H,6,7)/t5-,6+,8?;
InChIKeyCHGRKJXNUJILMW-WQLNLRSUSA-N
XLogP0.26
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155865323) is N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1[C@H]2CNC[C@@H]12)c1ccno1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CHGRKJXNUJILMW-WQLNLRSUSA-N. The full InChI is InChI=1S/C9H11N3O2.C2HF3O2/c13-9(7-1-2-11-14-7)12-8-5-3-10-4-6(5)8;3-2(4,5)1(6)7/h1-2,5-6,8,10H,3-4H2,(H,12,13);(H,6,7)/t5-,6+,8?;.
What are the key properties of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 307.23 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).