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

C16H21FN2O5 — CID 53382570

IUPACmethyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1
InChIInChI=1S/C16H21FN2O5/c1-23-15(21)8-10-6-7-13(14(9-20)24-10)19-16(22)18-12-5-3-2-4-11(12)17/h2-5,10,13-14,20H,6-9H2,1H3,(H2,18,19,22)/t10-,13+,14-/m1/s1
InChIKeyBANQRTMSZCYWJU-DDTOSNHZSA-N
MW340.35 g/mol
LogP1.42
Rot. Bonds5

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

methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate (PubChem CID 53382570) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
PubChem CID53382570
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Namemethyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1
InChIInChI=1S/C16H21FN2O5/c1-23-15(21)8-10-6-7-13(14(9-20)24-10)19-16(22)18-12-5-3-2-4-11(12)17/h2-5,10,13-14,20H,6-9H2,1H3,(H2,18,19,22)/t10-,13+,14-/m1/s1
InChIKeyBANQRTMSZCYWJU-DDTOSNHZSA-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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Related Compounds

methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382802
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 25390339
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 25390466
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 40777828
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 40777899
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
CID 40777901
1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 40778182
1-(2,4-difluorophenyl)-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]urea
CID 40781508
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 40781592
methyl 2-[(2S,3S,6S)-3-[(2-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382560
methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382568
methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate (CID 53382570) is methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate is COC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
The InChIKey is BANQRTMSZCYWJU-DDTOSNHZSA-N. The full InChI is InChI=1S/C16H21FN2O5/c1-23-15(21)8-10-6-7-13(14(9-20)24-10)19-16(22)18-12-5-3-2-4-11(12)17/h2-5,10,13-14,20H,6-9H2,1H3,(H2,18,19,22)/t10-,13+,14-/m1/s1.
What are the key properties of methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate?
methyl 2-[(2R,5S,6S)-5-[(2-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-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 53382570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).