methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate

C16H21FN2O5 — CID 53382802

IUPACmethyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C16H21FN2O5/c1-23-15(21)8-12-5-6-13(14(9-20)24-12)19-16(22)18-11-4-2-3-10(17)7-11/h2-4,7,12-14,20H,5-6,8-9H2,1H3,(H2,18,19,22)/t12-,13-,14+/m0/s1
InChIKeyTVHANOYZRXEEDV-MELADBBJSA-N
MW340.35 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate

methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate (PubChem CID 53382802) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
PubChem CID53382802
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Namemethyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C16H21FN2O5/c1-23-15(21)8-12-5-6-13(14(9-20)24-12)19-16(22)18-11-4-2-3-10(17)7-11/h2-4,7,12-14,20H,5-6,8-9H2,1H3,(H2,18,19,22)/t12-,13-,14+/m0/s1
InChIKeyTVHANOYZRXEEDV-MELADBBJSA-N
XLogP1.42
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate (CID 53382802) is methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate is COC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The InChIKey is TVHANOYZRXEEDV-MELADBBJSA-N. The full InChI is InChI=1S/C16H21FN2O5/c1-23-15(21)8-12-5-6-13(14(9-20)24-12)19-16(22)18-11-4-2-3-10(17)7-11/h2-4,7,12-14,20H,5-6,8-9H2,1H3,(H2,18,19,22)/t12-,13-,14+/m0/s1.
What are the key properties of methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate has a molecular weight of 340.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 53382802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).