tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

C14H24N2O4 — CID 169066779

IUPACtert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCON(C)C(=O)C12CC(CN(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C14H24N2O4/c1-13(2,3)20-12(18)16-8-10-6-14(7-10,9-16)11(17)15(4)19-5/h10H,6-9H2,1-5H3
InChIKeyLPLQRKLEOQYKIW-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.65
Rot. Bonds2

About tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 169066779) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID169066779
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCON(C)C(=O)C12CC(CN(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C14H24N2O4/c1-13(2,3)20-12(18)16-8-10-6-14(7-10,9-16)11(17)15(4)19-5/h10H,6-9H2,1-5H3
InChIKeyLPLQRKLEOQYKIW-UHFFFAOYSA-N
XLogP1.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.65
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

tert-butyl 1-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 146155472
tert-butyl 3-[methoxy(methyl)carbamoyl]-3-methylazetidine-1-carboxylate
CID 162509759
tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 169066755
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl 1-formyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 154576927
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 2-[methoxy(methyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 121207545
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 169066779) is tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is CON(C)C(=O)C12CC(CN(C(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is LPLQRKLEOQYKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-13(2,3)20-12(18)16-8-10-6-14(7-10,9-16)11(17)15(4)19-5/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[methoxy(methyl)carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 169066779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).