[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C20H26N2O5 — CID 11937970

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H26N2O5/c1-12(23)21-16-5-6-18(26-2)17(10-16)22-19(24)11-27-20(25)9-15-8-13-3-4-14(15)7-13/h5-6,10,13-15H,3-4,7-9,11H2,1-2H3,(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1
InChIKeyQSOWKGUSADDNRY-ZNMIVQPWSA-N
MW374.44 g/mol
LogP2.96
Rot. Bonds7

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11937970) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11937970
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H26N2O5/c1-12(23)21-16-5-6-18(26-2)17(10-16)22-19(24)11-27-20(25)9-15-8-13-3-4-14(15)7-13/h5-6,10,13-15H,3-4,7-9,11H2,1-2H3,(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1
InChIKeyQSOWKGUSADDNRY-ZNMIVQPWSA-N
XLogP2.96
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamido-4-methoxyphenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 134050966
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935603
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55467611
[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175132
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4193432
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18558224
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923720
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916632
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556508
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11937970) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is QSOWKGUSADDNRY-ZNMIVQPWSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12(23)21-16-5-6-18(26-2)17(10-16)22-19(24)11-27-20(25)9-15-8-13-3-4-14(15)7-13/h5-6,10,13-15H,3-4,7-9,11H2,1-2H3,(H,21,23)(H,22,24)/t13-,14+,15-/m0/s1.
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 374.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11937970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).