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

C12H18F3N3O5 — CID 67522561

IUPACmethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC
InChIInChI=1S/C12H18F3N3O5/c1-7(16-11(21)23-3)9(19)18-6-17(5-12(13,14)15)4-8(18)10(20)22-2/h7-8H,4-6H2,1-3H3,(H,16,21)/t7-,8-/m0/s1
InChIKeySAPACYUWGKVATM-YUMQZZPRSA-N
MW341.29 g/mol
LogP-0.06
Rot. Bonds4

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

methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (PubChem CID 67522561) has the molecular formula C12H18F3N3O5 and a molecular weight of 341.29 g/mol. Its IUPAC name is methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
PubChem CID67522561
Molecular FormulaC12H18F3N3O5
Molecular Weight341.29 g/mol
Exact Mass341.12
IUPAC Namemethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC
InChIInChI=1S/C12H18F3N3O5/c1-7(16-11(21)23-3)9(19)18-6-17(5-12(13,14)15)4-8(18)10(20)22-2/h7-8H,4-6H2,1-3H3,(H,16,21)/t7-,8-/m0/s1
InChIKeySAPACYUWGKVATM-YUMQZZPRSA-N
XLogP-0.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (CID 67522561) is methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is COC(=O)N[C@@H](C)C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The InChIKey is SAPACYUWGKVATM-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H18F3N3O5/c1-7(16-11(21)23-3)9(19)18-6-17(5-12(13,14)15)4-8(18)10(20)22-2/h7-8H,4-6H2,1-3H3,(H,16,21)/t7-,8-/m0/s1.
What are the key properties of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate has a molecular weight of 341.29 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)propanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is sourced from PubChem (CID 67522561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).