methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate

C16H19F2NO4 — CID 95383404

IUPACmethyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)CC[C@H]1CCCO1)c1cc(F)ccc1F
InChIInChI=1S/C16H19F2NO4/c1-22-16(21)15(12-9-10(17)4-6-13(12)18)19-14(20)7-5-11-3-2-8-23-11/h4,6,9,11,15H,2-3,5,7-8H2,1H3,(H,19,20)/t11-,15+/m1/s1
InChIKeyMLBOBQFFKREROP-ABAIWWIYSA-N
MW327.33 g/mol
LogP2.25
Rot. Bonds6

About methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate

methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate (PubChem CID 95383404) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate
PubChem CID95383404
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namemethyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)CC[C@H]1CCCO1)c1cc(F)ccc1F
InChIInChI=1S/C16H19F2NO4/c1-22-16(21)15(12-9-10(17)4-6-13(12)18)19-14(20)7-5-11-3-2-8-23-11/h4,6,9,11,15H,2-3,5,7-8H2,1H3,(H,19,20)/t11-,15+/m1/s1
InChIKeyMLBOBQFFKREROP-ABAIWWIYSA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(oxolan-2-yl)propanamide
CID 71993437
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(oxolan-2-yl)propanamide
CID 71856408
methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate
CID 95284034
[1-(2,5-difluorophenyl)-3-(oxolan-2-yl)propyl]hydrazine
CID 105219360
N-(2-fluoro-5-methoxyphenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 97053400
N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide
CID 97010806
methyl 2-[3-(oxan-2-yl)propanoylamino]propanoate
CID 63953576
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide
CID 82017155
2-[3-bromo-3-(2,5-difluorophenyl)propyl]oxolane
CID 65158065
N-(1,3-dihydroxypropan-2-yl)-3-(oxolan-2-yl)propanamide
CID 65312487
methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 60993064
methyl 2-(3-chloro-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 81145280

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate?
The IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate (CID 95383404) is methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate.
What is the SMILES notation for methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate?
The canonical SMILES for methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate is COC(=O)[C@@H](NC(=O)CC[C@H]1CCCO1)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate?
The InChIKey is MLBOBQFFKREROP-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-22-16(21)15(12-9-10(17)4-6-13(12)18)19-14(20)7-5-11-3-2-8-23-11/h4,6,9,11,15H,2-3,5,7-8H2,1H3,(H,19,20)/t11-,15+/m1/s1.
What are the key properties of methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate?
methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate has a molecular weight of 327.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate is sourced from PubChem (CID 95383404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).