1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol

C16H19FN2O3 — CID 163589244

IUPAC1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol
SMILESCC/C(=C\F)COc1ccc2nc(N3CCC(O)C3)oc2c1
InChIInChI=1S/C16H19FN2O3/c1-2-11(8-17)10-21-13-3-4-14-15(7-13)22-16(18-14)19-6-5-12(20)9-19/h3-4,7-8,12,20H,2,5-6,9-10H2,1H3/b11-8+
InChIKeyJYMQZMJLTJAGOI-DHZHZOJOSA-N
MW306.34 g/mol
LogP3.04
Rot. Bonds5

About 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol

1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol (PubChem CID 163589244) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol
PubChem CID163589244
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol
SMILESCC/C(=C\F)COc1ccc2nc(N3CCC(O)C3)oc2c1
InChIInChI=1S/C16H19FN2O3/c1-2-11(8-17)10-21-13-3-4-14-15(7-13)22-16(18-14)19-6-5-12(20)9-19/h3-4,7-8,12,20H,2,5-6,9-10H2,1H3/b11-8+
InChIKeyJYMQZMJLTJAGOI-DHZHZOJOSA-N
XLogP3.04
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine
CID 163444149
6-[(2E)-2-(fluoromethylidene)butoxy]-2-(3-phenylpropyl)-1,3-benzoxazole
CID 163480501
6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
CID 163444150
(E)-2-[(2-cyclopentyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
CID 162496698
[(E)-2-[[2-(1-adamantyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 146454214
2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-benzoxazol-6-amine
CID 79893232
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one
CID 160949552
N-[(2S)-1-[1-[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]acetamide
CID 58484027
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine
CID 162496703
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol (CID 163589244) is 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol is CC/C(=C\F)COc1ccc2nc(N3CCC(O)C3)oc2c1.
What is the InChIKey of 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol?
The InChIKey is JYMQZMJLTJAGOI-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-2-11(8-17)10-21-13-3-4-14-15(7-13)22-16(18-14)19-6-5-12(20)9-19/h3-4,7-8,12,20H,2,5-6,9-10H2,1H3/b11-8+.
What are the key properties of 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol?
1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol has a molecular weight of 306.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2E)-2-(fluoromethylidene)butoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 163589244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).