tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C15H26N2O4 — CID 169066755

IUPACtert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCON(C)C(=O)C12CCC(CC1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-10-15(12(18)16(4)20-5)8-6-11(17)7-9-15/h11H,6-10H2,1-5H3
InChIKeyLCZLJAROMJESFM-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 169066755) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID169066755
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nametert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCON(C)C(=O)C12CCC(CC1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-10-15(12(18)16(4)20-5)8-6-11(17)7-9-15/h11H,6-10H2,1-5H3
InChIKeyLCZLJAROMJESFM-UHFFFAOYSA-N
XLogP2.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 155904575
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 172640853
tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 169066779
N-methoxy-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 130361058
tert-butyl 3-[methoxy(methyl)carbamoyl]-3-methylazetidine-1-carboxylate
CID 162509759
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
N-methoxy-N-methyl-1-azabicyclo[2.2.1]heptane-4-carboxamide
CID 15663618
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
tert-butyl (2S,3S)-3-hydroxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57194245
tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 174044192
N-methoxy-N-methyl-1-azabicyclo[3.2.1]octane-5-carboxamide
CID 15663616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 169066755) is tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CON(C)C(=O)C12CCC(CC1)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LCZLJAROMJESFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-14(2,3)21-13(19)17-10-15(12(18)16(4)20-5)8-6-11(17)7-9-15/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 169066755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).