tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C20H26N2O6 — CID 146206836

IUPACtert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1=O)N2CC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(25)22-9-15-12-26-13-16(18(22)24)21(15)10-17(23)27-11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKeyHVXUHJRZSQRUOE-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 146206836) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID146206836
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nametert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1=O)N2CC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(25)22-9-15-12-26-13-16(18(22)24)21(15)10-17(23)27-11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKeyHVXUHJRZSQRUOE-UHFFFAOYSA-N
XLogP1.58
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S)-6-methyl-3-[6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 146206841
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
CID 150984275
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
tert-butyl 2-oxo-3-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
CID 162739346
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 167020893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 146206836) is tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1=O)N2CC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is HVXUHJRZSQRUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-20(2,3)28-19(25)22-9-15-12-26-13-16(18(22)24)21(15)10-17(23)27-11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3.
What are the key properties of tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 146206836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).