[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C21H29NO6 — CID 11937954

IUPAC[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOc1cc(CNC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C21H29NO6/c1-25-17-8-14(9-18(26-2)21(17)27-3)11-22-19(23)12-28-20(24)10-16-7-13-4-5-15(16)6-13/h8-9,13,15-16H,4-7,10-12H2,1-3H3,(H,22,23)/t13-,15+,16+/m0/s1
InChIKeyZBNYAOCVJBIWFH-NUEKZKHPSA-N
MW391.46 g/mol
LogP2.70
Rot. Bonds9

About [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11937954) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11937954
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOc1cc(CNC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C21H29NO6/c1-25-17-8-14(9-18(26-2)21(17)27-3)11-22-19(23)12-28-20(24)10-16-7-13-4-5-15(16)6-13/h8-9,13,15-16H,4-7,10-12H2,1-3H3,(H,22,23)/t13-,15+,16+/m0/s1
InChIKeyZBNYAOCVJBIWFH-NUEKZKHPSA-N
XLogP2.70
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175121
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 11914594
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6599122
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55467611
N-[(3-amino-4-methoxyphenyl)methyl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 60971610
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935603
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932872
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556550
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937970
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916632
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937938
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937937

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11937954) is [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is COc1cc(CNC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is ZBNYAOCVJBIWFH-NUEKZKHPSA-N. The full InChI is InChI=1S/C21H29NO6/c1-25-17-8-14(9-18(26-2)21(17)27-3)11-22-19(23)12-28-20(24)10-16-7-13-4-5-15(16)6-13/h8-9,13,15-16H,4-7,10-12H2,1-3H3,(H,22,23)/t13-,15+,16+/m0/s1.
What are the key properties of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 391.46 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11937954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).