2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate

C21H21NO4 — CID 166372237

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate
SMILESCC1(c2ccccc2)CC(C(=O)OCCn2c(=O)oc3ccccc32)C1
InChIInChI=1S/C21H21NO4/c1-21(16-7-3-2-4-8-16)13-15(14-21)19(23)25-12-11-22-17-9-5-6-10-18(17)26-20(22)24/h2-10,15H,11-14H2,1H3
InChIKeyGDJGIJAISITVEV-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.51
Rot. Bonds5

About 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate

2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate (PubChem CID 166372237) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate
PubChem CID166372237
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate
SMILESCC1(c2ccccc2)CC(C(=O)OCCn2c(=O)oc3ccccc32)C1
InChIInChI=1S/C21H21NO4/c1-21(16-7-3-2-4-8-16)13-15(14-21)19(23)25-12-11-22-17-9-5-6-10-18(17)26-20(22)24/h2-10,15H,11-14H2,1H3
InChIKeyGDJGIJAISITVEV-UHFFFAOYSA-N
XLogP3.51
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate
CID 55569185
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate
CID 19418949
3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid
CID 10179028
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728306
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725827
[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 94870958
1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122001108
2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
CID 65248701
N-(dicyclopropylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24620743
N-[(1R)-1-(1-adamantyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 7689141
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate (CID 166372237) is 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate is CC1(c2ccccc2)CC(C(=O)OCCn2c(=O)oc3ccccc32)C1.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate?
The InChIKey is GDJGIJAISITVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(16-7-3-2-4-8-16)13-15(14-21)19(23)25-12-11-22-17-9-5-6-10-18(17)26-20(22)24/h2-10,15H,11-14H2,1H3.
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate?
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 166372237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).