methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate

C16H20FNO5 — CID 53382565

IUPACmethyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1
InChIInChI=1S/C16H20FNO5/c1-22-15(20)8-12-6-7-13(14(9-19)23-12)18-16(21)10-2-4-11(17)5-3-10/h2-5,12-14,19H,6-9H2,1H3,(H,18,21)/t12-,13+,14-/m1/s1
InChIKeyBZGVVQXDGQIIBU-HZSPNIEDSA-N
MW325.34 g/mol
LogP1.03
Rot. Bonds5

About methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate

methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate (PubChem CID 53382565) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate
PubChem CID53382565
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1
InChIInChI=1S/C16H20FNO5/c1-22-15(20)8-12-6-7-13(14(9-19)23-12)18-16(21)10-2-4-11(17)5-3-10/h2-5,12-14,19H,6-9H2,1H3,(H,18,21)/t12-,13+,14-/m1/s1
InChIKeyBZGVVQXDGQIIBU-HZSPNIEDSA-N
XLogP1.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate with MolForge

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Related Compounds

N-Benzoyl-3-phenylisoserine, (2R,3S)-
CID 2762289
N-Benzoyl-L-threonine methyl ester
CID 736181
Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, methyl ester, (alphaR,betaS)-
CID 182104
N-(alpha-L-Fucopyranosyl)benzamide
CID 165416412
2-Deoxy-2-((hydroxy(phenyl)methylidene)amino)hexopyranose
CID 253013
N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168282777
4-(trifluoromethyl)-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168297118
4-methyl-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168297565
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
CID 137439790
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-fluorobenzamide
CID 137439793
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-fluorobenzamide
CID 137439826
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]benzamide
CID 137439858

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate (CID 53382565) is methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate is COC(=O)C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The InChIKey is BZGVVQXDGQIIBU-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-22-15(20)8-12-6-7-13(14(9-19)23-12)18-16(21)10-2-4-11(17)5-3-10/h2-5,12-14,19H,6-9H2,1H3,(H,18,21)/t12-,13+,14-/m1/s1.
What are the key properties of methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate?
methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate has a molecular weight of 325.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 53382565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).