dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate

C12H14F3NO5 — CID 10495071

IUPACdimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO5/c1-20-9(17)8(10(18)21-2)7-4-3-5-16(6-7)11(19)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyOURDYAPPSGYNTB-SSDOTTSWSA-N
MW309.24 g/mol
LogP0.53
Rot. Bonds3

About dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate

dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate (PubChem CID 10495071) has the molecular formula C12H14F3NO5 and a molecular weight of 309.24 g/mol. Its IUPAC name is dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate
PubChem CID10495071
Molecular FormulaC12H14F3NO5
Molecular Weight309.24 g/mol
Exact Mass309.08
IUPAC Namedimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO5/c1-20-9(17)8(10(18)21-2)7-4-3-5-16(6-7)11(19)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyOURDYAPPSGYNTB-SSDOTTSWSA-N
XLogP0.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate (CID 10495071) is dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The InChIKey is OURDYAPPSGYNTB-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14F3NO5/c1-20-9(17)8(10(18)21-2)7-4-3-5-16(6-7)11(19)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3/t7-/m1/s1.
What are the key properties of dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate has a molecular weight of 309.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3S)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate is sourced from PubChem (CID 10495071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).