[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C20H25FN2O4 — CID 11932895

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H25FN2O4/c1-23(11-18(24)22-17-6-4-16(21)5-7-17)19(25)12-27-20(26)10-15-9-13-2-3-14(15)8-13/h4-7,13-15H,2-3,8-12H2,1H3,(H,22,24)/t13-,14+,15+/m0/s1
InChIKeyDBIUZUVNUASZRS-RRFJBIMHSA-N
MW376.43 g/mol
LogP2.59
Rot. Bonds7

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11932895) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11932895
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H25FN2O4/c1-23(11-18(24)22-17-6-4-16(21)5-7-17)19(25)12-27-20(26)10-15-9-13-2-3-14(15)8-13/h4-7,13-15H,2-3,8-12H2,1H3,(H,22,24)/t13-,14+,15+/m0/s1
InChIKeyDBIUZUVNUASZRS-RRFJBIMHSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174508
[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175069
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175153
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11901437
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7041388
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556581
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 21174252
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174563

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11932895) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is DBIUZUVNUASZRS-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-23(11-18(24)22-17-6-4-16(21)5-7-17)19(25)12-27-20(26)10-15-9-13-2-3-14(15)8-13/h4-7,13-15H,2-3,8-12H2,1H3,(H,22,24)/t13-,14+,15+/m0/s1.
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 376.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11932895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).