[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C19H22F2N2O4 — CID 11937912

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N2O4/c20-15-4-3-14(8-16(15)21)23-17(24)9-22-18(25)10-27-19(26)7-13-6-11-1-2-12(13)5-11/h3-4,8,11-13H,1-2,5-7,9-10H2,(H,22,25)(H,23,24)/t11-,12+,13-/m0/s1
InChIKeyOXVCBJYCIXFJPV-XQQFMLRXSA-N
MW380.39 g/mol
LogP2.39
Rot. Bonds7

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11937912) has the molecular formula C19H22F2N2O4 and a molecular weight of 380.39 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11937912
Molecular FormulaC19H22F2N2O4
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N2O4/c20-15-4-3-14(8-16(15)21)23-17(24)9-22-18(25)10-27-19(26)7-13-6-11-1-2-12(13)5-11/h3-4,8,11-13H,1-2,5-7,9-10H2,(H,22,25)(H,23,24)/t11-,12+,13-/m0/s1
InChIKeyOXVCBJYCIXFJPV-XQQFMLRXSA-N
XLogP2.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932970
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 23307090
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932814
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3281750
(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-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23765081
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11901437
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916621

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11937912) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is OXVCBJYCIXFJPV-XQQFMLRXSA-N. The full InChI is InChI=1S/C19H22F2N2O4/c20-15-4-3-14(8-16(15)21)23-17(24)9-22-18(25)10-27-19(26)7-13-6-11-1-2-12(13)5-11/h3-4,8,11-13H,1-2,5-7,9-10H2,(H,22,25)(H,23,24)/t11-,12+,13-/m0/s1.
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 380.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11937912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).