[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone

C19H23NO4 — CID 97470143

IUPAC[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccoc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C19H23NO4/c1-22-11-12-24-18-7-9-20(19(21)16-8-10-23-14-16)17(18)13-15-5-3-2-4-6-15/h2-6,8,10,14,17-18H,7,9,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyMLMTUSUMGQVVCK-ZWKOTPCHSA-N
MW329.40 g/mol
LogP2.77
Rot. Bonds7

About [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone

[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone (PubChem CID 97470143) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
PubChem CID97470143
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccoc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C19H23NO4/c1-22-11-12-24-18-7-9-20(19(21)16-8-10-23-14-16)17(18)13-15-5-3-2-4-6-15/h2-6,8,10,14,17-18H,7,9,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyMLMTUSUMGQVVCK-ZWKOTPCHSA-N
XLogP2.77
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone (CID 97470143) is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone is COCCO[C@@H]1CCN(C(=O)c2ccoc2)[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone?
The InChIKey is MLMTUSUMGQVVCK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H23NO4/c1-22-11-12-24-18-7-9-20(19(21)16-8-10-23-14-16)17(18)13-15-5-3-2-4-6-15/h2-6,8,10,14,17-18H,7,9,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone?
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone has a molecular weight of 329.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 97470143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).