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

C14H14F2N2O4 — CID 90284391

IUPAC(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-en-1-ol
SMILESC=C[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H14F2N2O4/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/h2,5,7,14,19H,1,3-4,6H2,(H,17,18)/t7-/m0/s1
InChIKeyHFJRMKLTINHNSK-ZETCQYMHSA-N
MW312.27 g/mol
LogP2.11
Rot. Bonds5

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

(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-en-1-ol (PubChem CID 90284391) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 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-en-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-en-1-ol
PubChem CID90284391
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-en-1-ol
SMILESC=C[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H14F2N2O4/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/h2,5,7,14,19H,1,3-4,6H2,(H,17,18)/t7-/m0/s1
InChIKeyHFJRMKLTINHNSK-ZETCQYMHSA-N
XLogP2.11
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]but-3-en-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-en-1-ol (CID 90284391) is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-en-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-en-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-en-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-en-1-ol?
The InChIKey is HFJRMKLTINHNSK-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14F2N2O4/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/h2,5,7,14,19H,1,3-4,6H2,(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-en-1-ol?
(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]but-3-en-1-ol has a molecular weight of 312.27 g/mol, XLogP of 2.11, 5 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-en-1-ol is sourced from PubChem (CID 90284391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).