2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

C23H29NO5 — CID 177097419

IUPAC2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2CC3C(C(=O)N(C(C)C)C31)C2C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-12(2)24-19-15-11-16(20(19)28-13(3)25)18(17(15)21(24)26)22(27)29-23(4,5)14-9-7-6-8-10-14/h6-10,12,15-20H,11H2,1-5H3
InChIKeyJLEHDJSJBJTNRX-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.90
Rot. Bonds5

About 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 177097419) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID177097419
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2CC3C(C(=O)N(C(C)C)C31)C2C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-12(2)24-19-15-11-16(20(19)28-13(3)25)18(17(15)21(24)26)22(27)29-23(4,5)14-9-7-6-8-10-14/h6-10,12,15-20H,11H2,1-5H3
InChIKeyJLEHDJSJBJTNRX-UHFFFAOYSA-N
XLogP2.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

2-phenylpropan-2-yl 9-acetyloxy-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carboxylate
CID 177097550
4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
CID 176879463
2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 176879305
1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
CID 153488253
2-[2-(cyclooctanecarbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488149
2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 146557967
2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097470
5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate
CID 170531296
2-phenylpropan-2-yl cyclopent-3-ene-1-carboxylate
CID 59475015
3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 146557852
2,3,5,6-tetrafluoro-4-[5-oxo-4-propan-2-yl-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 176604553
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068303

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 177097419) is 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=O)OC1C2CC3C(C(=O)N(C(C)C)C31)C2C(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JLEHDJSJBJTNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-12(2)24-19-15-11-16(20(19)28-13(3)25)18(17(15)21(24)26)22(27)29-23(4,5)14-9-7-6-8-10-14/h6-10,12,15-20H,11H2,1-5H3.
What are the key properties of 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 177097419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).