tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C22H32N2O5 — CID 97221979

IUPACtert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCOCCOc1ccccc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-16-9-10-17(24)15-23(12-11-16)20(25)18-7-5-6-8-19(18)28-14-13-27-4/h5-8,16-17H,9-15H2,1-4H3/t16-,17+/m1/s1
InChIKeyUFHCVKVXCCPFBB-SJORKVTESA-N
MW404.51 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 97221979) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID97221979
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCOCCOc1ccccc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-16-9-10-17(24)15-23(12-11-16)20(25)18-7-5-6-8-19(18)28-14-13-27-4/h5-8,16-17H,9-15H2,1-4H3/t16-,17+/m1/s1
InChIKeyUFHCVKVXCCPFBB-SJORKVTESA-N
XLogP3.33
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.33
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,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate with MolForge

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Related Compounds

[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646
1-[2-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793768
tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 137362141
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71861422
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119596410
tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949361
[2-(2-methoxyethoxy)phenyl]-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129351811
1-[2-(2-methoxyethoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119800
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
[2-(2-methoxyethoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 51124620

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 97221979) is tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is COCCOc1ccccc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is UFHCVKVXCCPFBB-SJORKVTESA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-16-9-10-17(24)15-23(12-11-16)20(25)18-7-5-6-8-19(18)28-14-13-27-4/h5-8,16-17H,9-15H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 97221979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).