methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate

C16H20F2N2O5 — CID 53382572

IUPACmethyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1
InChIInChI=1S/C16H20F2N2O5/c1-24-15(22)7-10-3-5-12(14(8-21)25-10)19-16(23)20-13-6-9(17)2-4-11(13)18/h2,4,6,10,12,14,21H,3,5,7-8H2,1H3,(H2,19,20,23)/t10-,12+,14+/m0/s1
InChIKeyCMMAPJWLJOCHGD-ZKYQVNSYSA-N
MW358.34 g/mol
LogP1.56
Rot. Bonds5

About methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate

methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate (PubChem CID 53382572) has the molecular formula C16H20F2N2O5 and a molecular weight of 358.34 g/mol. Its IUPAC name is methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
PubChem CID53382572
Molecular FormulaC16H20F2N2O5
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Namemethyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1
InChIInChI=1S/C16H20F2N2O5/c1-24-15(22)7-10-3-5-12(14(8-21)25-10)19-16(23)20-13-6-9(17)2-4-11(13)18/h2,4,6,10,12,14,21H,3,5,7-8H2,1H3,(H2,19,20,23)/t10-,12+,14+/m0/s1
InChIKeyCMMAPJWLJOCHGD-ZKYQVNSYSA-N
XLogP1.56
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate (CID 53382572) is methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate is COC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The InChIKey is CMMAPJWLJOCHGD-ZKYQVNSYSA-N. The full InChI is InChI=1S/C16H20F2N2O5/c1-24-15(22)7-10-3-5-12(14(8-21)25-10)19-16(23)20-13-6-9(17)2-4-11(13)18/h2,4,6,10,12,14,21H,3,5,7-8H2,1H3,(H2,19,20,23)/t10-,12+,14+/m0/s1.
What are the key properties of methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate has a molecular weight of 358.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 53382572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).