(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C13H21NO5 — CID 146565067

IUPAC(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2CC[C@H]1[C@@H](O)C2
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(18)14-8-5-4-7(6-9(8)15)10(14)11(16)17/h7-10,15H,4-6H2,1-3H3,(H,16,17)/t7-,8+,9+,10+/m1/s1
InChIKeyHIZKXWYOLZIBPQ-KATARQTJSA-N
MW271.31 g/mol
LogP1.22
Rot. Bonds1

About (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 146565067) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID146565067
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2CC[C@H]1[C@@H](O)C2
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(18)14-8-5-4-7(6-9(8)15)10(14)11(16)17/h7-10,15H,4-6H2,1-3H3,(H,16,17)/t7-,8+,9+,10+/m1/s1
InChIKeyHIZKXWYOLZIBPQ-KATARQTJSA-N
XLogP1.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid with MolForge

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Related Compounds

(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118940566
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565095
(4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90985592
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
CID 90415509
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 146565067) is (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2CC[C@H]1[C@@H](O)C2.
What is the InChIKey of (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is HIZKXWYOLZIBPQ-KATARQTJSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(18)14-8-5-4-7(6-9(8)15)10(14)11(16)17/h7-10,15H,4-6H2,1-3H3,(H,16,17)/t7-,8+,9+,10+/m1/s1.
What are the key properties of (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 146565067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).