ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate

C22H28FNO10 — CID 146162255

IUPACethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate
SMILESCCOC(=O)C(Nc1ccc(F)cc1)[C@H]1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28FNO10/c1-6-30-21(28)16(24-15-9-7-14(23)8-10-15)17-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)22(29-5)34-17/h7-10,16-20,22,24H,6H2,1-5H3/t16?,17-,18-,19+,20-,22+/m1/s1
InChIKeyBKLXLLMAJSGRSB-FCKBQJKBSA-N
MW485.46 g/mol
LogP1.34
Rot. Bonds9

About ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate

ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate (PubChem CID 146162255) has the molecular formula C22H28FNO10 and a molecular weight of 485.46 g/mol. Its IUPAC name is ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate
PubChem CID146162255
Molecular FormulaC22H28FNO10
Molecular Weight485.46 g/mol
Exact Mass485.17
IUPAC Nameethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate
SMILESCCOC(=O)C(Nc1ccc(F)cc1)[C@H]1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28FNO10/c1-6-30-21(28)16(24-15-9-7-14(23)8-10-15)17-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)22(29-5)34-17/h7-10,16-20,22,24H,6H2,1-5H3/t16?,17-,18-,19+,20-,22+/m1/s1
InChIKeyBKLXLLMAJSGRSB-FCKBQJKBSA-N
XLogP1.34
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
CID 146162264
ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
CID 164671048
ethyl (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-fluoroanilino)acetate
CID 164671050
ethyl (2R)-2-(4-fluoroanilino)-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 164671052
4,5-dicarbonyloxy-6-(carbonyloxymethyl)-3-(phenylamino)-2H-3,4,5,6-tetrahydrop yran-2-yl formate
CID 3471025
Bu(-3)[Bu(-4)][Bu(-6)]Hex2Ac(?1-4)[PhNH(-2d)][Bu(-3)][Bu(-6)]Hex1F
CID 118549098
(3,4,6-Triacetyloxy-5-anilinooxan-2-yl)methyl acetate
CID 170057063
[(2S,3S,4R,5S,6S)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate
CID 7802840
[(2S,3S,4S,5R,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate
CID 11916443
[(2S,3S,4R,5R,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate
CID 11916444
[(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate
CID 11916445
[(2S,3S,4R,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate
CID 11916446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate?
The IUPAC name of ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate (CID 146162255) is ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate?
The canonical SMILES for ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate is CCOC(=O)C(Nc1ccc(F)cc1)[C@H]1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate?
The InChIKey is BKLXLLMAJSGRSB-FCKBQJKBSA-N. The full InChI is InChI=1S/C22H28FNO10/c1-6-30-21(28)16(24-15-9-7-14(23)8-10-15)17-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)22(29-5)34-17/h7-10,16-20,22,24H,6H2,1-5H3/t16?,17-,18-,19+,20-,22+/m1/s1.
What are the key properties of ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate?
ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate has a molecular weight of 485.46 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate is sourced from PubChem (CID 146162255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).