tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate

C24H34N2O4 — CID 59793770

IUPACtert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCCC(=O)OCC1=C(c2ccc(C)cc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C
InChIInChI=1S/C24H34N2O4/c1-7-22(27)29-15-20-19(17-10-8-16(2)9-11-17)12-18-13-26(14-21(20)25(18)6)23(28)30-24(3,4)5/h8-11,18,21H,7,12-15H2,1-6H3
InChIKeyGOPKRESPWXGLPV-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate

tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 59793770) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID59793770
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Nametert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCCC(=O)OCC1=C(c2ccc(C)cc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C
InChIInChI=1S/C24H34N2O4/c1-7-22(27)29-15-20-19(17-10-8-16(2)9-11-17)12-18-13-26(14-21(20)25(18)6)23(28)30-24(3,4)5/h8-11,18,21H,7,12-15H2,1-6H3
InChIKeyGOPKRESPWXGLPV-UHFFFAOYSA-N
XLogP4.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate with MolForge

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Related Compounds

3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 142696548
6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 77288998
7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 143189215
7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 69147092
3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 98119910
3-O-tert-butyl 6-O-ethyl (1R,5S,6S)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 95567742
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl 3-[amino-(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 105422160
CID 58878041
CID 58878041
tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate
CID 171636741
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate (CID 59793770) is tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate is CCC(=O)OCC1=C(c2ccc(C)cc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C.
What is the InChIKey of tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is GOPKRESPWXGLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-7-22(27)29-15-20-19(17-10-8-16(2)9-11-17)12-18-13-26(14-21(20)25(18)6)23(28)30-24(3,4)5/h8-11,18,21H,7,12-15H2,1-6H3.
What are the key properties of tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate?
tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 59793770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).