3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate

C14H22NO4- — CID 74420433

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(CC(C(=O)[O-])C2)C1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-4-10(8-15)6-11(5-9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/p-1
InChIKeyIHFGMUIRMCCXCJ-UHFFFAOYSA-M
MW268.33 g/mol
LogP1.02
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate

3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 74420433) has the molecular formula C14H22NO4- and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID74420433
Molecular FormulaC14H22NO4-
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(CC(C(=O)[O-])C2)C1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-4-10(8-15)6-11(5-9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/p-1
InChIKeyIHFGMUIRMCCXCJ-UHFFFAOYSA-M
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl (3R)-3-hydroxy-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 146663971
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 5-azatricyclo[5.2.1.03,9]decane-5-carboxylate
CID 155401752
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
lithium 5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate
CID 171841156
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate (CID 74420433) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2CC(CC(C(=O)[O-])C2)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is IHFGMUIRMCCXCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-4-10(8-15)6-11(5-9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate?
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 74420433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).