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

C21H28FNO7 — CID 164671052

IUPACethyl (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
SMILESCCOC(=O)[C@H](Nc1ccc(F)cc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H28FNO7/c1-6-25-18(24)13(23-12-9-7-11(22)8-10-12)14-15-16(28-20(2,3)27-15)17-19(26-14)30-21(4,5)29-17/h7-10,13-17,19,23H,6H2,1-5H3/t13-,14+,15+,16+,17-,19-/m1/s1
InChIKeyPSRZCGBKMIWEIO-CLCAGADWSA-N
MW425.45 g/mol
LogP2.57
Rot. Bonds5

About 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

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 (PubChem CID 164671052) has the molecular formula C21H28FNO7 and a molecular weight of 425.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID164671052
Molecular FormulaC21H28FNO7
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](Nc1ccc(F)cc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H28FNO7/c1-6-25-18(24)13(23-12-9-7-11(22)8-10-12)14-15-16(28-20(2,3)27-15)17-19(26-14)30-21(4,5)29-17/h7-10,13-17,19,23H,6H2,1-5H3/t13-,14+,15+,16+,17-,19-/m1/s1
InChIKeyPSRZCGBKMIWEIO-CLCAGADWSA-N
XLogP2.57
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N~5~-(2,5-Difluorophenyl)-2,2,7,7-tetramethyltetrahydro-3AH-DI[1,3]dioxolo[4,5-B:4,5-D]pyran-5-carboxamide
CID 16012787
C18H22Fno6
CID 3161585
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508344
N-(2-fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-carboxamide
CID 3161584
N-(4-fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-carboxamide
CID 3161586
N-(2,5-difluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxamide
CID 3162299
N-(3,4-difluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxamide
CID 3162300
N-(2,4-difluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxamide
CID 3848947
Rel-(3AR,5S,5AR,8AS,8BR)-N-(3,4-difluorophenyl)-2,2,7,7-tetramethyltetrahydro-3AH-bis[1,3]dioxolo[4,5-B:4',5'-D]pyran-5-carboxamide
CID 16012786
2,2,7,7-Tetramethyl-tetrahydrobis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxylic acid, phenylamide
CID 537450
ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate
CID 146162255
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](Nc1ccc(F)cc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is PSRZCGBKMIWEIO-CLCAGADWSA-N. The full InChI is InChI=1S/C21H28FNO7/c1-6-25-18(24)13(23-12-9-7-11(22)8-10-12)14-15-16(28-20(2,3)27-15)17-19(26-14)30-21(4,5)29-17/h7-10,13-17,19,23H,6H2,1-5H3/t13-,14+,15+,16+,17-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 425.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164671052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).