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

C18H25N3O4 — CID 97470726

IUPAC[(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccc(C)o2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H25N3O4/c1-13-4-5-17(25-13)18(22)21-7-6-16(24-9-8-23-3)15(21)10-14-11-19-20(2)12-14/h4-5,11-12,15-16H,6-10H2,1-3H3/t15-,16-/m1/s1
InChIKeyLWDNZHDGQWJIMQ-HZPDHXFCSA-N
MW347.42 g/mol
LogP1.81
Rot. Bonds7

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

[(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 97470726) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID97470726
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name[(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccc(C)o2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H25N3O4/c1-13-4-5-17(25-13)18(22)21-7-6-16(24-9-8-23-3)15(21)10-14-11-19-20(2)12-14/h4-5,11-12,15-16H,6-10H2,1-3H3/t15-,16-/m1/s1
InChIKeyLWDNZHDGQWJIMQ-HZPDHXFCSA-N
XLogP1.81
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone (CID 97470726) is [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone is COCCO[C@@H]1CCN(C(=O)c2ccc(C)o2)[C@@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is LWDNZHDGQWJIMQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13-4-5-17(25-13)18(22)21-7-6-16(24-9-8-23-3)15(21)10-14-11-19-20(2)12-14/h4-5,11-12,15-16H,6-10H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone?
[(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 97470726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).