tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate

C14H21NO3 — CID 134967784

IUPACtert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]13CCCC(=O)[C@@H]23
InChIInChI=1S/C14H21NO3/c1-13(2,3)18-12(17)15-8-9-7-14(15)6-4-5-10(16)11(9)14/h9,11H,4-8H2,1-3H3/t9-,11+,14-/m0/s1
InChIKeyANTGOEVAINYCAN-PXWWUCIGSA-N
MW251.33 g/mol
LogP2.37
Rot. Bonds

About tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate

tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate (PubChem CID 134967784) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate
PubChem CID134967784
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]13CCCC(=O)[C@@H]23
InChIInChI=1S/C14H21NO3/c1-13(2,3)18-12(17)15-8-9-7-14(15)6-4-5-10(16)11(9)14/h9,11H,4-8H2,1-3H3/t9-,11+,14-/m0/s1
InChIKeyANTGOEVAINYCAN-PXWWUCIGSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate with MolForge

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Related Compounds

tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate
CID 130676124
tert-butyl 3-methyl-5-oxo-1,4-diazaspiro[5.6]dodecane-1-carboxylate
CID 143944951
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl 3-amino-4-oxoazepane-1-carboxylate
CID 75355418
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747623
tert-butyl 4-hydroxy-4-[(1S)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747622
4-O-tert-butyl 6-O-methyl 7-oxo-4-azaspiro[2.5]octane-4,6-dicarboxylate
CID 126650534
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[4.4]nonane-3-carboxylic acid
CID 139022581
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclohexyl]piperidine-1-carboxylate
CID 124850116
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate?
The IUPAC name of tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate (CID 134967784) is tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@]13CCCC(=O)[C@@H]23.
What is the InChIKey of tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate?
The InChIKey is ANTGOEVAINYCAN-PXWWUCIGSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2,3)18-12(17)15-8-9-7-14(15)6-4-5-10(16)11(9)14/h9,11H,4-8H2,1-3H3/t9-,11+,14-/m0/s1.
What are the key properties of tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate?
tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate is sourced from PubChem (CID 134967784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).