methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate

C15H23F3N2O5 — CID 158067086

IUPACmethyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)C[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC)C(C)C
InChIInChI=1S/C15H23F3N2O5/c1-9(2)10(5-12(21)24-3)13(22)20-8-19(7-15(16,17)18)6-11(20)14(23)25-4/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyBJIMASXDZLAJPS-QWRGUYRKSA-N
MW368.35 g/mol
LogP1.03
Rot. Bonds6

About methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate

methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (PubChem CID 158067086) has the molecular formula C15H23F3N2O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
PubChem CID158067086
Molecular FormulaC15H23F3N2O5
Molecular Weight368.35 g/mol
Exact Mass368.16
IUPAC Namemethyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)C[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC)C(C)C
InChIInChI=1S/C15H23F3N2O5/c1-9(2)10(5-12(21)24-3)13(22)20-8-19(7-15(16,17)18)6-11(20)14(23)25-4/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyBJIMASXDZLAJPS-QWRGUYRKSA-N
XLogP1.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (CID 158067086) is methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is COC(=O)C[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC)C(C)C.
What is the InChIKey of methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The InChIKey is BJIMASXDZLAJPS-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H23F3N2O5/c1-9(2)10(5-12(21)24-3)13(22)20-8-19(7-15(16,17)18)6-11(20)14(23)25-4/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is sourced from PubChem (CID 158067086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).