tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

C14H23NO4 — CID 115050185

IUPACtert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(=O)CC(C1)C2CO
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-6-9-4-11(17)5-10(7-15)12(9)8-16/h9-10,12,16H,4-8H2,1-3H3
InChIKeyMQOWYHMHLYHUKY-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.44
Rot. Bonds1

About tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 115050185) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID115050185
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(=O)CC(C1)C2CO
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-6-9-4-11(17)5-10(7-15)12(9)8-16/h9-10,12,16H,4-8H2,1-3H3
InChIKeyMQOWYHMHLYHUKY-UHFFFAOYSA-N
XLogP1.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 97294954
tert-butyl 3-(3-oxocyclobutyl)oxyazetidine-1-carboxylate
CID 162516738
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 115050185) is tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(=O)CC(C1)C2CO.
What is the InChIKey of tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is MQOWYHMHLYHUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-6-9-4-11(17)5-10(7-15)12(9)8-16/h9-10,12,16H,4-8H2,1-3H3.
What are the key properties of tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 115050185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).