(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol

C14H12F2N2O4 — CID 90284238

IUPAC(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol
SMILESC#C[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H12F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h1,5,7,14,19H,3-4,6H2,(H,17,18)/t7-/m0/s1
InChIKeyQUHAVILLJRYGBI-ZETCQYMHSA-N
MW310.26 g/mol
LogP1.56
Rot. Bonds4

About (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol

(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol (PubChem CID 90284238) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol
PubChem CID90284238
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol
SMILESC#C[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H12F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h1,5,7,14,19H,3-4,6H2,(H,17,18)/t7-/m0/s1
InChIKeyQUHAVILLJRYGBI-ZETCQYMHSA-N
XLogP1.56
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol with MolForge

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Launch Full Analysis

Related Compounds

CV9Z9TZ8H5
CID 90293225
(4S)-3-[5-(1,3-Dioxolan-2-yl)-6,7-difluoro-1,2-benzisoxazol-3-yl]-4-methyl-2-oxazolidinone
CID 129125435
(4R)-4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 90283997
4-(Difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 90283999
(2R,3R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-(oxan-2-yloxy)butan-1-ol
CID 90284025
(2R,3S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-(oxan-2-yloxy)butan-1-ol
CID 90284101
(4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one
CID 90284105
2-[[5-(1,3-Dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol
CID 90284153
3-[5-(1,3-Dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(oxan-4-yl)-1,3-oxazolidin-2-one
CID 90284167
(2R,3S)-3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol
CID 90284182
(4R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-[(1S)-1-methoxyethyl]-1,3-oxazolidin-2-one
CID 90284191
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-[(1S)-1-methoxyethyl]-1,3-oxazolidin-2-one
CID 90284194

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol?
The IUPAC name of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol (CID 90284238) is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol.
What is the SMILES notation for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol?
The canonical SMILES for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol is C#C[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol?
The InChIKey is QUHAVILLJRYGBI-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h1,5,7,14,19H,3-4,6H2,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol?
(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol has a molecular weight of 310.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-yn-1-ol is sourced from PubChem (CID 90284238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).