tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate

C27H33NO5 — CID 155577320

IUPACtert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
SMILESCC#Cc1cc(C)c(C2=C(OC)CC3(CCN(C(=O)OC(C)(C)C)C(=O)C3)CC2=O)c(C)c1
InChIInChI=1S/C27H33NO5/c1-8-9-19-12-17(2)23(18(3)13-19)24-20(29)14-27(15-21(24)32-7)10-11-28(22(30)16-27)25(31)33-26(4,5)6/h12-13H,10-11,14-16H2,1-7H3
InChIKeyZRZFXKUMFXABBB-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.94
Rot. Bonds2

About tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate

tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate (PubChem CID 155577320) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
PubChem CID155577320
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Nametert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
SMILESCC#Cc1cc(C)c(C2=C(OC)CC3(CCN(C(=O)OC(C)(C)C)C(=O)C3)CC2=O)c(C)c1
InChIInChI=1S/C27H33NO5/c1-8-9-19-12-17(2)23(18(3)13-19)24-20(29)14-27(15-21(24)32-7)10-11-28(22(30)16-27)25(31)33-26(4,5)6/h12-13H,10-11,14-16H2,1-7H3
InChIKeyZRZFXKUMFXABBB-UHFFFAOYSA-N
XLogP4.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one
CID 139425366
2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
CID 139477125
[3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate
CID 139425504
[3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
CID 139478210
[3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate
CID 139477280
[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyrimidine-4-carbonyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
CID 139478047
[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
CID 139478086
tert-butyl 9-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate;tert-butyl 9-[4-(5-fluoropyrimidin-2-yl)-2,6-dimethylphenyl]-8-methoxy-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
CID 161235575
1-O-tert-butyl 4-O-methyl 2-oxo-4-phenylpiperidine-1,4-dicarboxylate
CID 58783948
N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139477598
tert-butyl 7-(4-bromo-2,6-dimethylphenyl)-6,8-dioxo-2-azaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-(2,6-dimethyl-4-prop-1-ynylphenyl)-6,8-dioxo-2-azaspiro[3.5]nonane-2-carboxylate
CID 163672933
N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
CID 154680031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?
The IUPAC name of tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate (CID 155577320) is tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?
The canonical SMILES for tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate is CC#Cc1cc(C)c(C2=C(OC)CC3(CCN(C(=O)OC(C)(C)C)C(=O)C3)CC2=O)c(C)c1.
What is the InChIKey of tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?
The InChIKey is ZRZFXKUMFXABBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-8-9-19-12-17(2)23(18(3)13-19)24-20(29)14-27(15-21(24)32-7)10-11-28(22(30)16-27)25(31)33-26(4,5)6/h12-13H,10-11,14-16H2,1-7H3.
What are the key properties of tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?
tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate is sourced from PubChem (CID 155577320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).