[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate

C19H24FNO7 — CID 132821865

IUPAC[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(F)[C@H](NCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H24FNO7/c1-11(22)25-10-15-17(26-12(2)23)18(27-13(3)24)16(19(20)28-15)21-9-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3/t15-,16-,17-,18-,19?/m1/s1
InChIKeyOFDCAQCIVMWRIT-XTHKVDEBSA-N
MW397.40 g/mol
LogP1.27
Rot. Bonds7

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate (PubChem CID 132821865) has the molecular formula C19H24FNO7 and a molecular weight of 397.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate
PubChem CID132821865
Molecular FormulaC19H24FNO7
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(F)[C@H](NCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H24FNO7/c1-11(22)25-10-15-17(26-12(2)23)18(27-13(3)24)16(19(20)28-15)21-9-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3/t15-,16-,17-,18-,19?/m1/s1
InChIKeyOFDCAQCIVMWRIT-XTHKVDEBSA-N
XLogP1.27
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090809
Ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate
CID 67290358
[(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 67352331
trans-2-(Benzylamino)-3,3-difluorocyclopentyl acetate
CID 86724503
[(1S,2R)-2-(benzylamino)-3,3-difluorocyclopentyl] acetate
CID 90236272
[2-(Benzylamino)-3,3-difluorocyclopentyl] acetate
CID 90236273
N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide
CID 123923833
2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 159843223
[5-[(4-Fluorophenyl)methylamino]oxan-2-yl]methanol
CID 163721723
[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-2-piperidyl]methyl 2,2-dimethylpropanoate
CID 3012864
[(2R,3S,4S,5R,6R)-6-[[(R)-cyano(phenyl)methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 14841390
[(2R,3S,4S,5R,6R)-6-[[(S)-cyano(phenyl)methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 14841391

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate (CID 132821865) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(F)[C@H](NCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate?
The InChIKey is OFDCAQCIVMWRIT-XTHKVDEBSA-N. The full InChI is InChI=1S/C19H24FNO7/c1-11(22)25-10-15-17(26-12(2)23)18(27-13(3)24)16(19(20)28-15)21-9-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3/t15-,16-,17-,18-,19?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate has a molecular weight of 397.40 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 132821865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).