(1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

C14H20FN3O2 — CID 131683232

IUPAC(1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2(F)CCC2)cn1
InChIInChI=1S/C14H20FN3O2/c1-17-9-10(8-16-17)7-11-12(19)3-6-18(11)13(20)14(15)4-2-5-14/h8-9,11-12,19H,2-7H2,1H3/t11-,12-/m0/s1
InChIKeyFKXKJKDKRSGLGZ-RYUDHWBXSA-N
MW281.33 g/mol
LogP0.82
Rot. Bonds3

About (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

(1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 131683232) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID131683232
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name(1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2(F)CCC2)cn1
InChIInChI=1S/C14H20FN3O2/c1-17-9-10(8-16-17)7-11-12(19)3-6-18(11)13(20)14(15)4-2-5-14/h8-9,11-12,19H,2-7H2,1H3/t11-,12-/m0/s1
InChIKeyFKXKJKDKRSGLGZ-RYUDHWBXSA-N
XLogP0.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (CID 131683232) is (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2(F)CCC2)cn1.
What is the InChIKey of (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is FKXKJKDKRSGLGZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-17-9-10(8-16-17)7-11-12(19)3-6-18(11)13(20)14(15)4-2-5-14/h8-9,11-12,19H,2-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
(1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 281.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 131683232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).