(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C17H26F3N3O4 — CID 127022630

IUPAC(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](O)CCN2CC2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-17-10-13(9-16-17)8-14-15(19)2-5-18(14)11-12-3-6-20-7-4-12;3-2(4,5)1(6)7/h9-10,12,14-15,19H,2-8,11H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyVYMIUWYHRKXLNV-LDXVYITESA-N
MW393.41 g/mol
LogP1.46
Rot. Bonds4

About (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 127022630) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID127022630
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Name(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](O)CCN2CC2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-17-10-13(9-16-17)8-14-15(19)2-5-18(14)11-12-3-6-20-7-4-12;3-2(4,5)1(6)7/h9-10,12,14-15,19H,2-8,11H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyVYMIUWYHRKXLNV-LDXVYITESA-N
XLogP1.46
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 127022630) is (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@H](O)CCN2CC2CCOCC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is VYMIUWYHRKXLNV-LDXVYITESA-N. The full InChI is InChI=1S/C15H25N3O2.C2HF3O2/c1-17-10-13(9-16-17)8-14-15(19)2-5-18(14)11-12-3-6-20-7-4-12;3-2(4,5)1(6)7/h9-10,12,14-15,19H,2-8,11H2,1H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 393.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).