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

C18H22N2O4 — CID 97391868

IUPAC[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccno2)[C@H]1Cc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-22-11-12-23-16-8-10-20(18(21)17-7-9-19-24-17)15(16)13-14-5-3-2-4-6-14/h2-7,9,15-16H,8,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyKXWBUQNCIITZRW-JKSUJKDBSA-N
MW330.38 g/mol
LogP2.16
Rot. Bonds7

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

[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 97391868) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID97391868
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccno2)[C@H]1Cc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-22-11-12-23-16-8-10-20(18(21)17-7-9-19-24-17)15(16)13-14-5-3-2-4-6-14/h2-7,9,15-16H,8,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyKXWBUQNCIITZRW-JKSUJKDBSA-N
XLogP2.16
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone (CID 97391868) is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone is COCCO[C@@H]1CCN(C(=O)c2ccno2)[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is KXWBUQNCIITZRW-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-22-11-12-23-16-8-10-20(18(21)17-7-9-19-24-17)15(16)13-14-5-3-2-4-6-14/h2-7,9,15-16H,8,10-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 330.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 97391868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).