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

C15H23N3O3 — CID 97470255

IUPAC[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)C2CCOCC2)cn1
InChIInChI=1S/C15H23N3O3/c1-17-10-11(9-16-17)8-13-14(19)2-5-18(13)15(20)12-3-6-21-7-4-12/h9-10,12-14,19H,2-8H2,1H3/t13-,14+/m0/s1
InChIKeyLKYLRUVBGFCDRG-UONOGXRCSA-N
MW293.37 g/mol
LogP0.35
Rot. Bonds3

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

[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 97470255) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID97470255
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)C2CCOCC2)cn1
InChIInChI=1S/C15H23N3O3/c1-17-10-11(9-16-17)8-13-14(19)2-5-18(13)15(20)12-3-6-21-7-4-12/h9-10,12-14,19H,2-8H2,1H3/t13-,14+/m0/s1
InChIKeyLKYLRUVBGFCDRG-UONOGXRCSA-N
XLogP0.35
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 97470255) is [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)C2CCOCC2)cn1.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is LKYLRUVBGFCDRG-UONOGXRCSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-17-10-11(9-16-17)8-13-14(19)2-5-18(13)15(20)12-3-6-21-7-4-12/h9-10,12-14,19H,2-8H2,1H3/t13-,14+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 293.37 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97470255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).