methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate

C11H16F3N3O5 — CID 90842417

IUPACmethyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)NCC(=O)N1CN(CC(F)(F)F)CC1C(=O)OC
InChIInChI=1S/C11H16F3N3O5/c1-21-9(19)7-4-16(5-11(12,13)14)6-17(7)8(18)3-15-10(20)22-2/h7H,3-6H2,1-2H3,(H,15,20)
InChIKeyUASHPTUVHWEWSL-UHFFFAOYSA-N
MW327.26 g/mol
LogP-0.45
Rot. Bonds4

About methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate

methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (PubChem CID 90842417) has the molecular formula C11H16F3N3O5 and a molecular weight of 327.26 g/mol. Its IUPAC name is methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
PubChem CID90842417
Molecular FormulaC11H16F3N3O5
Molecular Weight327.26 g/mol
Exact Mass327.10
IUPAC Namemethyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)NCC(=O)N1CN(CC(F)(F)F)CC1C(=O)OC
InChIInChI=1S/C11H16F3N3O5/c1-21-9(19)7-4-16(5-11(12,13)14)6-17(7)8(18)3-15-10(20)22-2/h7H,3-6H2,1-2H3,(H,15,20)
InChIKeyUASHPTUVHWEWSL-UHFFFAOYSA-N
XLogP-0.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The IUPAC name of methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (CID 90842417) is methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The canonical SMILES for methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is COC(=O)NCC(=O)N1CN(CC(F)(F)F)CC1C(=O)OC.
What is the InChIKey of methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The InChIKey is UASHPTUVHWEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O5/c1-21-9(19)7-4-16(5-11(12,13)14)6-17(7)8(18)3-15-10(20)22-2/h7H,3-6H2,1-2H3,(H,15,20).
What are the key properties of methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate has a molecular weight of 327.26 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methoxycarbonylamino)acetyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is sourced from PubChem (CID 90842417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).