N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C15H22F3N3O5 — CID 155827950

IUPACN-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)N(C)C(=O)c1nc2c(o1)CN(CCO)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3.C2HF3O2/c1-4-9(2)15(3)13(18)12-14-10-7-16(5-6-17)8-11(10)19-12;3-2(4,5)1(6)7/h9,17H,4-8H2,1-3H3;(H,6,7)
InChIKeyZHTZJKOWXCJYPF-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.49
Rot. Bonds5

About N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827950) has the molecular formula C15H22F3N3O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827950
Molecular FormulaC15H22F3N3O5
Molecular Weight381.35 g/mol
Exact Mass381.15
IUPAC NameN-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)N(C)C(=O)c1nc2c(o1)CN(CCO)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3.C2HF3O2/c1-4-9(2)15(3)13(18)12-14-10-7-16(5-6-17)8-11(10)19-12;3-2(4,5)1(6)7/h9,17H,4-8H2,1-3H3;(H,6,7)
InChIKeyZHTZJKOWXCJYPF-UHFFFAOYSA-N
XLogP1.49
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155827950) is N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is CCC(C)N(C)C(=O)c1nc2c(o1)CN(CCO)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZHTZJKOWXCJYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.C2HF3O2/c1-4-9(2)15(3)13(18)12-14-10-7-16(5-6-17)8-11(10)19-12;3-2(4,5)1(6)7/h9,17H,4-8H2,1-3H3;(H,6,7).
What are the key properties of N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 381.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-(2-hydroxyethyl)-N-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).