tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate

C10H17NO3 — CID 135742592

IUPACtert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2CCC1C2
InChIInChI=1S/C10H17NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h7-8H,4-6H2,1-3H3
InChIKeyLCYKOUKEUPCBSX-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.09
Rot. Bonds

About tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate

tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 135742592) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID135742592
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2CCC1C2
InChIInChI=1S/C10H17NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h7-8H,4-6H2,1-3H3
InChIKeyLCYKOUKEUPCBSX-UHFFFAOYSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 98052415
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid
CID 67558381
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate (CID 135742592) is tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate is CC(C)(C)OC(=O)N1OC2CCC1C2.
What is the InChIKey of tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is LCYKOUKEUPCBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate?
tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 135742592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).