methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C11H13F3N2O5 — CID 2217065

IUPACmethyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESC=C1NC(=O)[C@@](NC(=O)OCC)(C(F)(F)F)[C@H]1C(=O)OC
InChIInChI=1S/C11H13F3N2O5/c1-4-21-9(19)16-10(11(12,13)14)6(7(17)20-3)5(2)15-8(10)18/h6H,2,4H2,1,3H3,(H,15,18)(H,16,19)/t6-,10-/m1/s1
InChIKeyXYOYUEGUAAMTNH-LHLIQPBNSA-N
MW310.23 g/mol
LogP0.47
Rot. Bonds3

About methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 2217065) has the molecular formula C11H13F3N2O5 and a molecular weight of 310.23 g/mol. Its IUPAC name is methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID2217065
Molecular FormulaC11H13F3N2O5
Molecular Weight310.23 g/mol
Exact Mass310.08
IUPAC Namemethyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESC=C1NC(=O)[C@@](NC(=O)OCC)(C(F)(F)F)[C@H]1C(=O)OC
InChIInChI=1S/C11H13F3N2O5/c1-4-21-9(19)16-10(11(12,13)14)6(7(17)20-3)5(2)15-8(10)18/h6H,2,4H2,1,3H3,(H,15,18)(H,16,19)/t6-,10-/m1/s1
InChIKeyXYOYUEGUAAMTNH-LHLIQPBNSA-N
XLogP0.47
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 2217065) is methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate is C=C1NC(=O)[C@@](NC(=O)OCC)(C(F)(F)F)[C@H]1C(=O)OC.
What is the InChIKey of methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is XYOYUEGUAAMTNH-LHLIQPBNSA-N. The full InChI is InChI=1S/C11H13F3N2O5/c1-4-21-9(19)16-10(11(12,13)14)6(7(17)20-3)5(2)15-8(10)18/h6H,2,4H2,1,3H3,(H,15,18)(H,16,19)/t6-,10-/m1/s1.
What are the key properties of methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 310.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 2217065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).