[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C20H19FN2O4 — CID 75410416

IUPAC[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C20H19FN2O4/c1-25-14-8-6-13(7-9-14)20(24)23-10-15(21)18(11-23)26-12-19-22-16-4-2-3-5-17(16)27-19/h2-9,15,18H,10-12H2,1H3/t15-,18+/m1/s1
InChIKeyWNDQHRYADHQENV-QAPCUYQASA-N
MW370.38 g/mol
LogP3.22
Rot. Bonds5

About [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 75410416) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID75410416
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C20H19FN2O4/c1-25-14-8-6-13(7-9-14)20(24)23-10-15(21)18(11-23)26-12-19-22-16-4-2-3-5-17(16)27-19/h2-9,15,18H,10-12H2,1H3/t15-,18+/m1/s1
InChIKeyWNDQHRYADHQENV-QAPCUYQASA-N
XLogP3.22
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 162832126
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410516
[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone
CID 75410436
2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410503
2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410427
N-(1,3-benzoxazol-2-ylmethyl)-4-methoxybenzamide
CID 110711644
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410510
1,3-benzoxazol-2-ylmethyl 2-(4-methoxyphenyl)acetate
CID 25498133
[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 75410441
(4-methoxyphenyl)-(3-quinolin-2-yloxyazetidin-1-yl)methanone
CID 122250286
[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-phenylmethanone
CID 162954746
2-[(1-benzoyl-4-fluoropyrrolidin-3-yl)oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162802368

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 75410416) is [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cc1.
What is the InChIKey of [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is WNDQHRYADHQENV-QAPCUYQASA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-25-14-8-6-13(7-9-14)20(24)23-10-15(21)18(11-23)26-12-19-22-16-4-2-3-5-17(16)27-19/h2-9,15,18H,10-12H2,1H3/t15-,18+/m1/s1.
What are the key properties of [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 370.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 75410416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).