(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

C19H24F2N2O6 — CID 90284101

IUPAC(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
SMILESC[C@H](OC1CCCCO1)[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C19H24F2N2O6/c1-10(28-14-4-2-3-5-25-14)13(9-24)22-18-12-8-11(19-26-6-7-27-19)15(20)16(21)17(12)29-23-18/h8,10,13-14,19,24H,2-7,9H2,1H3,(H,22,23)/t10-,13+,14?/m0/s1
InChIKeyDOVNOCIJEHVSJL-CMVMAMJTSA-N
MW414.41 g/mol
LogP2.86
Rot. Bonds7

About (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

(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 (PubChem CID 90284101) has the molecular formula C19H24F2N2O6 and a molecular weight of 414.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90284101
Molecular FormulaC19H24F2N2O6
Molecular Weight414.41 g/mol
Exact Mass414.16
IUPAC Name(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
SMILESC[C@H](OC1CCCCO1)[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C19H24F2N2O6/c1-10(28-14-4-2-3-5-25-14)13(9-24)22-18-12-8-11(19-26-6-7-27-19)15(20)16(21)17(12)29-23-18/h8,10,13-14,19,24H,2-7,9H2,1H3,(H,22,23)/t10-,13+,14?/m0/s1
InChIKeyDOVNOCIJEHVSJL-CMVMAMJTSA-N
XLogP2.86
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](OC1CCCCO1)[C@@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of (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?
The InChIKey is DOVNOCIJEHVSJL-CMVMAMJTSA-N. The full InChI is InChI=1S/C19H24F2N2O6/c1-10(28-14-4-2-3-5-25-14)13(9-24)22-18-12-8-11(19-26-6-7-27-19)15(20)16(21)17(12)29-23-18/h8,10,13-14,19,24H,2-7,9H2,1H3,(H,22,23)/t10-,13+,14?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90284101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).