tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate

C9H17NO4 — CID 69150601

IUPACtert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1COC(N)[C@@H]1O
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(12)5-4-13-7(10)6(5)11/h5-7,11H,4,10H2,1-3H3/t5-,6+,7?/m0/s1
InChIKeyGWBNRSURKJHUFQ-GFCOJPQKSA-N
MW203.24 g/mol
LogP-0.38
Rot. Bonds1

About tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate

tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate (PubChem CID 69150601) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate
PubChem CID69150601
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nametert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1COC(N)[C@@H]1O
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(12)5-4-13-7(10)6(5)11/h5-7,11H,4,10H2,1-3H3/t5-,6+,7?/m0/s1
InChIKeyGWBNRSURKJHUFQ-GFCOJPQKSA-N
XLogP-0.38
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate (CID 69150601) is tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate is CC(C)(C)OC(=O)[C@H]1COC(N)[C@@H]1O.
What is the InChIKey of tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate?
The InChIKey is GWBNRSURKJHUFQ-GFCOJPQKSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)14-8(12)5-4-13-7(10)6(5)11/h5-7,11H,4,10H2,1-3H3/t5-,6+,7?/m0/s1.
What are the key properties of tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate?
tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate has a molecular weight of 203.24 g/mol, XLogP of -0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-5-amino-4-hydroxyoxolane-3-carboxylate is sourced from PubChem (CID 69150601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).