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

C9H15NO4 — CID 67056502

IUPACtert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COC(=O)[C@H]1N
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-7(11)5-4-13-8(12)6(5)10/h5-6H,4,10H2,1-3H3/t5-,6+/m1/s1
InChIKeyTYKBMDDDNFOEBD-RITPCOANSA-N
MW201.22 g/mol
LogP-0.17
Rot. Bonds1

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

tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate (PubChem CID 67056502) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate
PubChem CID67056502
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nametert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COC(=O)[C@H]1N
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-7(11)5-4-13-8(12)6(5)10/h5-6H,4,10H2,1-3H3/t5-,6+/m1/s1
InChIKeyTYKBMDDDNFOEBD-RITPCOANSA-N
XLogP-0.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758
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CID 66239321
tert-butyl (3S,4S)-4-aminooxane-3-carboxylate
CID 125453608
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CID 10924504
tert-butyl 4-hydroxyoxolane-3-carboxylate
CID 11412816
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 24865314
tert-butyl 4-amino-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19023596
tert-butyl 2-(methylamino)cyclopropane-1-carboxylate
CID 156544485
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl (3R)-5-oxopyrrolidine-3-carboxylate
CID 124575955

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate (CID 67056502) is tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1COC(=O)[C@H]1N.
What is the InChIKey of tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate?
The InChIKey is TYKBMDDDNFOEBD-RITPCOANSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)14-7(11)5-4-13-8(12)6(5)10/h5-6H,4,10H2,1-3H3/t5-,6+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate?
tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate has a molecular weight of 201.22 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 67056502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).