tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate

C11H20N2O3 — CID 126961469

IUPACtert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1[C@@H](N)C2
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-7-4-8(12)9(13)6-15-5-7/h7-9H,4-6,12H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeySIVYFCRIVKFETO-CIUDSAMLSA-N
MW228.29 g/mol
LogP0.72
Rot. Bonds

About tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 126961469) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID126961469
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1[C@@H](N)C2
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-7-4-8(12)9(13)6-15-5-7/h7-9H,4-6,12H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeySIVYFCRIVKFETO-CIUDSAMLSA-N
XLogP0.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

(2R,4R)-tert-Butyl 4-amino-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 70267638
Tert-butyl 2-(pyrrolidin-2-yl)morpholine-4-carboxylate
CID 82665346
Tert-butyl 2-(morpholin-3-yl)pyrrolidine-1-carboxylate
CID 82665351
tert-butyl (2R,4S)-4-amino-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 124581116
tert-butyl (1R,5S)-1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169183922
tert-butyl (1R,5S)-1-(trifluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169184262
Tert-butyl 1-(difluoromethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169499908
tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91005408
tert-butyl (4S)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 178411182
Tert-butyl 4-amino-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20800660
Tert-butyl (2s,4r)-4-amino-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 53302227
1,1-dimethylethyl (2R,4R)-4-amino-2-[(ethyloxy)methyl]-1-pyrrolidinecarboxylate
CID 57918797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 126961469) is tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1[C@@H](N)C2.
What is the InChIKey of tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SIVYFCRIVKFETO-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-7-4-8(12)9(13)6-15-5-7/h7-9H,4-6,12H2,1-3H3/t7-,8-,9-/m0/s1.
What are the key properties of tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R,6S)-6-amino-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 126961469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).