[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

C17H24N4O4 — CID 97392011

IUPAC[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCOCCO[C@H]1CCN(C(=O)c2cnoc2C)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4O4/c1-12-14(10-19-25-12)17(22)21-5-4-16(24-7-6-23-3)15(21)8-13-9-18-20(2)11-13/h9-11,15-16H,4-8H2,1-3H3/t15-,16-/m0/s1
InChIKeyITFWOPAKUHJGJZ-HOTGVXAUSA-N
MW348.40 g/mol
LogP1.21
Rot. Bonds7

About [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 97392011) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID97392011
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCOCCO[C@H]1CCN(C(=O)c2cnoc2C)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4O4/c1-12-14(10-19-25-12)17(22)21-5-4-16(24-7-6-23-3)15(21)8-13-9-18-20(2)11-13/h9-11,15-16H,4-8H2,1-3H3/t15-,16-/m0/s1
InChIKeyITFWOPAKUHJGJZ-HOTGVXAUSA-N
XLogP1.21
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (CID 97392011) is [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is COCCO[C@H]1CCN(C(=O)c2cnoc2C)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is ITFWOPAKUHJGJZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-12-14(10-19-25-12)17(22)21-5-4-16(24-7-6-23-3)15(21)8-13-9-18-20(2)11-13/h9-11,15-16H,4-8H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 348.40 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 97392011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).