methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate

C22H24F3NO10 — CID 11049600

IUPACmethyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
SMILESCOC(=O)[C@H]([C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C22H24F3NO10/c1-11(27)33-17-16(36-20(35-13(3)29)18(17)34-12(2)28)15(19(30)32-4)26(21(31)22(23,24)25)10-14-8-6-5-7-9-14/h5-9,15-18,20H,10H2,1-4H3/t15-,16+,17+,18+,20+/m0/s1
InChIKeyWHYHGFMDPUUPGK-VAVNGKDRSA-N
MW519.43 g/mol
LogP1.27
Rot. Bonds8

About methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate

methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate (PubChem CID 11049600) has the molecular formula C22H24F3NO10 and a molecular weight of 519.43 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
PubChem CID11049600
Molecular FormulaC22H24F3NO10
Molecular Weight519.43 g/mol
Exact Mass519.14
IUPAC Namemethyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
SMILESCOC(=O)[C@H]([C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C22H24F3NO10/c1-11(27)33-17-16(36-20(35-13(3)29)18(17)34-12(2)28)15(19(30)32-4)26(21(31)22(23,24)25)10-14-8-6-5-7-9-14/h5-9,15-18,20H,10H2,1-4H3/t15-,16+,17+,18+,20+/m0/s1
InChIKeyWHYHGFMDPUUPGK-VAVNGKDRSA-N
XLogP1.27
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(3R),(2'S)-2'-N-Dibenzylamino-1,2:5,6-diisopropylidene-alpha-D-allofuranos-3-spiro-beta-propiolactone
CID 139055467
ethyl 2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(benzylamino)acetate
CID 146162265
methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate
CID 10929967
Methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(3,4,5-triacetyloxyoxolan-2-yl)acetate
CID 85380359
methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
CID 101061220
methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 89334456
ethyl 6-[[(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-4-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl]oxy]hexanoate
CID 117752438
methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate
CID 10501653
methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 10504361
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid
CID 10524726
methyl (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate
CID 10525564
(4R)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-benzyl-1,3-oxazolidine-2,5-dione
CID 10546653

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The IUPAC name of methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate (CID 11049600) is methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate is COC(=O)[C@H]([C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)N(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The InChIKey is WHYHGFMDPUUPGK-VAVNGKDRSA-N. The full InChI is InChI=1S/C22H24F3NO10/c1-11(27)33-17-16(36-20(35-13(3)29)18(17)34-12(2)28)15(19(30)32-4)26(21(31)22(23,24)25)10-14-8-6-5-7-9-14/h5-9,15-18,20H,10H2,1-4H3/t15-,16+,17+,18+,20+/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate has a molecular weight of 519.43 g/mol, XLogP of 1.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate is sourced from PubChem (CID 11049600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).