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

C13H14F2N2O4 — CID 90293225

IUPAC(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C13H14F2N2O4/c1-6(5-18)16-12-8-4-7(13-19-2-3-20-13)9(14)10(15)11(8)21-17-12/h4,6,13,18H,2-3,5H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyRIDOXSDILCBLLP-LURJTMIESA-N
MW300.26 g/mol
LogP1.94
Rot. Bonds4

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

(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-1-ol (PubChem CID 90293225) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-1-ol
PubChem CID90293225
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C13H14F2N2O4/c1-6(5-18)16-12-8-4-7(13-19-2-3-20-13)9(14)10(15)11(8)21-17-12/h4,6,13,18H,2-3,5H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyRIDOXSDILCBLLP-LURJTMIESA-N
XLogP1.94
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]propan-1-ol?
The IUPAC name of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-1-ol (CID 90293225) is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-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]propan-1-ol?
The canonical SMILES for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-1-ol is 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]propan-1-ol?
The InChIKey is RIDOXSDILCBLLP-LURJTMIESA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-6(5-18)16-12-8-4-7(13-19-2-3-20-13)9(14)10(15)11(8)21-17-12/h4,6,13,18H,2-3,5H2,1H3,(H,16,17)/t6-/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]propan-1-ol?
(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propan-1-ol has a molecular weight of 300.26 g/mol, XLogP of 1.94, 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]propan-1-ol is sourced from PubChem (CID 90293225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).