tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate

C12H21NO4 — CID 163209503

IUPACtert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CC1[C@@H](CO)O2
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-5-4-8-6-9(13)10(7-14)16-8/h8-10,14H,4-7H2,1-3H3/t8?,9?,10-/m1/s1
InChIKeyLJLVFEWTIZPJHC-UDNWOFFPSA-N
MW243.30 g/mol
LogP1.15
Rot. Bonds1

About tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate

tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 163209503) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID163209503
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CC1[C@@H](CO)O2
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-5-4-8-6-9(13)10(7-14)16-8/h8-10,14H,4-7H2,1-3H3/t8?,9?,10-/m1/s1
InChIKeyLJLVFEWTIZPJHC-UDNWOFFPSA-N
XLogP1.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate (CID 163209503) is tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2CC1[C@@H](CO)O2.
What is the InChIKey of tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is LJLVFEWTIZPJHC-UDNWOFFPSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-5-4-8-6-9(13)10(7-14)16-8/h8-10,14H,4-7H2,1-3H3/t8?,9?,10-/m1/s1.
What are the key properties of tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 163209503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).