tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate

C20H34N2O5 — CID 110142159

IUPACtert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate
SMILESCOCCOCC(=O)N1[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C20H34N2O5/c1-19(2,3)27-18(24)21-12-14-11-20(4)15(21)7-6-8-16(20)22(14)17(23)13-26-10-9-25-5/h14-16H,6-13H2,1-5H3/t14-,15+,16-,20+/m0/s1
InChIKeyWQTDKKIVRFJPBE-KSVNGYGVSA-N
MW382.50 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate

tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate (PubChem CID 110142159) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate
PubChem CID110142159
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Nametert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate
SMILESCOCCOCC(=O)N1[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C20H34N2O5/c1-19(2,3)27-18(24)21-12-14-11-20(4)15(21)7-6-8-16(20)22(14)17(23)13-26-10-9-25-5/h14-16H,6-13H2,1-5H3/t14-,15+,16-,20+/m0/s1
InChIKeyWQTDKKIVRFJPBE-KSVNGYGVSA-N
XLogP2.43
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964154
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952439
tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969488
tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973101
2-(2-methoxyethoxy)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 103709661
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937830
tert-butyl 2-(1-aminocyclopentyl)pyrrolidine-1-carboxylate
CID 115071770
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
8-O-tert-butyl 3-O-methyl 3-amino-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171936403
tert-butyl 3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121568

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate?
The IUPAC name of tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate (CID 110142159) is tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate is COCCOCC(=O)N1[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCC[C@H]1[C@]3(C)C2.
What is the InChIKey of tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate?
The InChIKey is WQTDKKIVRFJPBE-KSVNGYGVSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-19(2,3)27-18(24)21-12-14-11-20(4)15(21)7-6-8-16(20)22(14)17(23)13-26-10-9-25-5/h14-16H,6-13H2,1-5H3/t14-,15+,16-,20+/m0/s1.
What are the key properties of tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate?
tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,8S,9S)-11-[2-(2-methoxyethoxy)acetyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carboxylate is sourced from PubChem (CID 110142159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).