[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C20H25F2NO4 — CID 11937949

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H25F2NO4/c21-20(22)27-17-5-2-13(3-6-17)7-8-23-18(24)12-26-19(25)11-16-10-14-1-4-15(16)9-14/h2-3,5-6,14-16,20H,1,4,7-12H2,(H,23,24)/t14-,15+,16+/m0/s1
InChIKeyXXDQQXGFCHUQRR-ARFHVFGLSA-N
MW381.42 g/mol
LogP3.32
Rot. Bonds9

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11937949) has the molecular formula C20H25F2NO4 and a molecular weight of 381.42 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11937949
Molecular FormulaC20H25F2NO4
Molecular Weight381.42 g/mol
Exact Mass381.18
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H25F2NO4/c21-20(22)27-17-5-2-13(3-6-17)7-8-23-18(24)12-26-19(25)11-16-10-14-1-4-15(16)9-14/h2-3,5-6,14-16,20H,1,4,7-12H2,(H,23,24)/t14-,15+,16+/m0/s1
InChIKeyXXDQQXGFCHUQRR-ARFHVFGLSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7041388
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 18107457
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11929122
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175121
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98286894
2-(2-bicyclo[2.2.1]heptanyl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 78781581
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 9229445
2-cyclopent-2-en-1-yl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 78808475
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937938
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11909285
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937963

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11937949) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is XXDQQXGFCHUQRR-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H25F2NO4/c21-20(22)27-17-5-2-13(3-6-17)7-8-23-18(24)12-26-19(25)11-16-10-14-1-4-15(16)9-14/h2-3,5-6,14-16,20H,1,4,7-12H2,(H,23,24)/t14-,15+,16+/m0/s1.
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 381.42 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11937949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).