(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol

C14H16F2N2O5 — CID 90284412

IUPAC(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol
SMILESOCC[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H16F2N2O5/c15-10-8(14-21-3-4-22-14)5-9-12(11(10)16)23-18-13(9)17-7(6-20)1-2-19/h5,7,14,19-20H,1-4,6H2,(H,17,18)/t7-/m0/s1
InChIKeyXJUPPLFTRYQBHM-ZETCQYMHSA-N
MW330.29 g/mol
LogP1.31
Rot. Bonds6

About (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol

(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol (PubChem CID 90284412) has the molecular formula C14H16F2N2O5 and a molecular weight of 330.29 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol
PubChem CID90284412
Molecular FormulaC14H16F2N2O5
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol
SMILESOCC[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H16F2N2O5/c15-10-8(14-21-3-4-22-14)5-9-12(11(10)16)23-18-13(9)17-7(6-20)1-2-19/h5,7,14,19-20H,1-4,6H2,(H,17,18)/t7-/m0/s1
InChIKeyXJUPPLFTRYQBHM-ZETCQYMHSA-N
XLogP1.31
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]butane-1,4-diol?
The IUPAC name of (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol (CID 90284412) is (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol.
What is the SMILES notation for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol?
The canonical SMILES for (2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol is OCC[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]butane-1,4-diol?
The InChIKey is XJUPPLFTRYQBHM-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H16F2N2O5/c15-10-8(14-21-3-4-22-14)5-9-12(11(10)16)23-18-13(9)17-7(6-20)1-2-19/h5,7,14,19-20H,1-4,6H2,(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]butane-1,4-diol?
(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butane-1,4-diol has a molecular weight of 330.29 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]butane-1,4-diol is sourced from PubChem (CID 90284412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).