(3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde

C10H14F3NO4 — CID 159664955

IUPAC(3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde
SMILESC[C@@H](N)C(=O)C[C@@H]1C(=O)O[C@@H]1C.O=CC(F)(F)F
InChIInChI=1S/C8H13NO3.C2HF3O/c1-4(9)7(10)3-6-5(2)12-8(6)11;3-2(4,5)1-6/h4-6H,3,9H2,1-2H3;1H/t4-,5-,6+;/m1./s1
InChIKeyMTHBADRFMXSGDW-JMWSHJPJSA-N
MW269.22 g/mol
LogP0.60
Rot. Bonds3

About (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde

(3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159664955) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde
PubChem CID159664955
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name(3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde
SMILESC[C@@H](N)C(=O)C[C@@H]1C(=O)O[C@@H]1C.O=CC(F)(F)F
InChIInChI=1S/C8H13NO3.C2HF3O/c1-4(9)7(10)3-6-5(2)12-8(6)11;3-2(4,5)1-6/h4-6H,3,9H2,1-2H3;1H/t4-,5-,6+;/m1./s1
InChIKeyMTHBADRFMXSGDW-JMWSHJPJSA-N
XLogP0.60
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde (CID 159664955) is (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde is C[C@@H](N)C(=O)C[C@@H]1C(=O)O[C@@H]1C.O=CC(F)(F)F.
What is the InChIKey of (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is MTHBADRFMXSGDW-JMWSHJPJSA-N. The full InChI is InChI=1S/C8H13NO3.C2HF3O/c1-4(9)7(10)3-6-5(2)12-8(6)11;3-2(4,5)1-6/h4-6H,3,9H2,1-2H3;1H/t4-,5-,6+;/m1./s1.
What are the key properties of (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde?
(3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 269.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159664955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).