2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

C20H21FN2O3 — CID 162832126

IUPAC2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESCOc1ccccc1CN1CC(F)C(OCc2nc3ccccc3o2)C1
InChIInChI=1S/C20H21FN2O3/c1-24-17-8-4-2-6-14(17)10-23-11-15(21)19(12-23)25-13-20-22-16-7-3-5-9-18(16)26-20/h2-9,15,19H,10-13H2,1H3
InChIKeyHYTBLUFIXTWEPB-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.58
Rot. Bonds6

About 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole

2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (PubChem CID 162832126) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
PubChem CID162832126
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
SMILESCOc1ccccc1CN1CC(F)C(OCc2nc3ccccc3o2)C1
InChIInChI=1S/C20H21FN2O3/c1-24-17-8-4-2-6-14(17)10-23-11-15(21)19(12-23)25-13-20-22-16-7-3-5-9-18(16)26-20/h2-9,15,19H,10-13H2,1H3
InChIKeyHYTBLUFIXTWEPB-UHFFFAOYSA-N
XLogP3.58
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[[(3S,4R)-4-fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410516
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410510
[(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
2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 63873491
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863865
(2S,6S)-4-[(2-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 6937591
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone
CID 172665507
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55979484
N-(1,3-benzoxazol-2-ylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine
CID 34980983

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The IUPAC name of 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole (CID 162832126) is 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is COc1ccccc1CN1CC(F)C(OCc2nc3ccccc3o2)C1.
What is the InChIKey of 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
The InChIKey is HYTBLUFIXTWEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-24-17-8-4-2-6-14(17)10-23-11-15(21)19(12-23)25-13-20-22-16-7-3-5-9-18(16)26-20/h2-9,15,19H,10-13H2,1H3.
What are the key properties of 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole?
2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole has a molecular weight of 356.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole is sourced from PubChem (CID 162832126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).