[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C21H29NO3 — CID 3418223

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)CC1CC2CCC1C2
InChIInChI=1S/C21H29NO3/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)14-25-21(24)13-19-12-17-9-10-18(19)11-17/h2-6,15,17-19H,7-14H2,1H3,(H,22,23)
InChIKeyYLUYBUOEYZWYAX-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.49
Rot. Bonds8

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 3418223) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID3418223
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)CC1CC2CCC1C2
InChIInChI=1S/C21H29NO3/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)14-25-21(24)13-19-12-17-9-10-18(19)11-17/h2-6,15,17-19H,7-14H2,1H3,(H,22,23)
InChIKeyYLUYBUOEYZWYAX-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 3418223) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is CC(CCc1ccccc1)NC(=O)COC(=O)CC1CC2CCC1C2.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is YLUYBUOEYZWYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)14-25-21(24)13-19-12-17-9-10-18(19)11-17/h2-6,15,17-19H,7-14H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 343.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 3418223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).