2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

C19H20FN3O3 — CID 75410516

IUPAC2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESCOc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cn1
InChIInChI=1S/C19H20FN3O3/c1-24-18-7-6-13(8-21-18)9-23-10-14(20)17(11-23)25-12-19-22-15-4-2-3-5-16(15)26-19/h2-8,14,17H,9-12H2,1H3/t14-,17+/m1/s1
InChIKeyRHUGYRXXQHNTDP-PBHICJAKSA-N
MW357.39 g/mol
LogP2.97
Rot. Bonds6

About 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (PubChem CID 75410516) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
PubChem CID75410516
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESCOc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cn1
InChIInChI=1S/C19H20FN3O3/c1-24-18-7-6-13(8-21-18)9-23-10-14(20)17(11-23)25-12-19-22-15-4-2-3-5-16(15)26-19/h2-8,14,17H,9-12H2,1H3/t14-,17+/m1/s1
InChIKeyRHUGYRXXQHNTDP-PBHICJAKSA-N
XLogP2.97
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410503
2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 162832126
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410510
2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 163352202
[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 75410416
2-[[(3S,4R)-1-benzylsulfonyl-4-fluoropyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410427
1-[(6-methoxy-3-pyridinyl)methyl]-4-methylpiperazine
CID 126759844
3-[[3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]methyl]quinoline
CID 163057090
1-[(6-methoxy-3-pyridinyl)methyl]-N-methylpiperidin-4-amine
CID 62994180
(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine
CID 140566210
1-(benzenesulfonyl)-4-[(6-methoxy-3-pyridinyl)methyl]piperazine
CID 53185153
4-[[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-methylpyrrolidin-2-one
CID 175649513

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (CID 75410516) is 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is COc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cn1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The InChIKey is RHUGYRXXQHNTDP-PBHICJAKSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-24-18-7-6-13(8-21-18)9-23-10-14(20)17(11-23)25-12-19-22-15-4-2-3-5-16(15)26-19/h2-8,14,17H,9-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole has a molecular weight of 357.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is sourced from PubChem (CID 75410516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).