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

C17H24N4O4 — CID 97470296

IUPAC[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2cc(C)on2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4O4/c1-12-8-14(19-25-12)17(22)21-5-4-16(24-7-6-23-3)15(21)9-13-10-18-20(2)11-13/h8,10-11,15-16H,4-7,9H2,1-3H3/t15-,16+/m0/s1
InChIKeyDHCIYHDPTXEWKU-JKSUJKDBSA-N
MW348.40 g/mol
LogP1.21
Rot. Bonds7

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

[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 97470296) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID97470296
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2cc(C)on2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4O4/c1-12-8-14(19-25-12)17(22)21-5-4-16(24-7-6-23-3)15(21)9-13-10-18-20(2)11-13/h8,10-11,15-16H,4-7,9H2,1-3H3/t15-,16+/m0/s1
InChIKeyDHCIYHDPTXEWKU-JKSUJKDBSA-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,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 97470296) is [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is COCCO[C@@H]1CCN(C(=O)c2cc(C)on2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is DHCIYHDPTXEWKU-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-12-8-14(19-25-12)17(22)21-5-4-16(24-7-6-23-3)15(21)9-13-10-18-20(2)11-13/h8,10-11,15-16H,4-7,9H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of [(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-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,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 97470296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).