tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid

C13H22N2O6 — CID 75525774

IUPACtert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
SMILESCC(C)(C)OC(=O)NC1C2CNCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-9-7-4-8(9)6-12-5-7;3-1(4)2(5)6/h7-9,12H,4-6H2,1-3H3,(H,13,14);(H,3,4)(H,5,6)
InChIKeyCTCNNIULUJYERS-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.27
Rot. Bonds1

About tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid

tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid (PubChem CID 75525774) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid.

Molecular Properties

Compound Nametert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
PubChem CID75525774
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Nametert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
SMILESCC(C)(C)OC(=O)NC1C2CNCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-9-7-4-8(9)6-12-5-7;3-1(4)2(5)6/h7-9,12H,4-6H2,1-3H3,(H,13,14);(H,3,4)(H,5,6)
InChIKeyCTCNNIULUJYERS-UHFFFAOYSA-N
XLogP0.27
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride
CID 154877086
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566
[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamic acid
CID 141220052
tert-butyl N-[3-(azetidin-3-ylamino)cyclobutyl]carbamate
CID 107239124
tert-butyl N-[(3S)-5-fluoropiperidin-3-yl]carbamate
CID 129241023
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
tert-butyl N-(4-hydroxypiperidin-3-yl)carbamate;oxalic acid
CID 138108864
tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate
CID 22871748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid?
The IUPAC name of tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid (CID 75525774) is tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid.
What is the SMILES notation for tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid?
The canonical SMILES for tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid is CC(C)(C)OC(=O)NC1C2CNCC1C2.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid?
The InChIKey is CTCNNIULUJYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-9-7-4-8(9)6-12-5-7;3-1(4)2(5)6/h7-9,12H,4-6H2,1-3H3,(H,13,14);(H,3,4)(H,5,6).
What are the key properties of tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid?
tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid has a molecular weight of 302.33 g/mol, XLogP of 0.27, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid is sourced from PubChem (CID 75525774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).