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

C15H22F3N3O5 — CID 130415201

IUPACmethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)N[C@@H](C=C(C)C)C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC
InChIInChI=1S/C15H22F3N3O5/c1-9(2)5-10(19-14(24)26-4)12(22)21-8-20(7-15(16,17)18)6-11(21)13(23)25-3/h5,10-11H,6-8H2,1-4H3,(H,19,24)/t10-,11-/m0/s1
InChIKeyKSNLJYQQRQZXQQ-QWRGUYRKSA-N
MW381.35 g/mol
LogP0.88
Rot. Bonds5

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

methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (PubChem CID 130415201) has the molecular formula C15H22F3N3O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
PubChem CID130415201
Molecular FormulaC15H22F3N3O5
Molecular Weight381.35 g/mol
Exact Mass381.15
IUPAC Namemethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)N[C@@H](C=C(C)C)C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC
InChIInChI=1S/C15H22F3N3O5/c1-9(2)5-10(19-14(24)26-4)12(22)21-8-20(7-15(16,17)18)6-11(21)13(23)25-3/h5,10-11H,6-8H2,1-4H3,(H,19,24)/t10-,11-/m0/s1
InChIKeyKSNLJYQQRQZXQQ-QWRGUYRKSA-N
XLogP0.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (CID 130415201) is methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is COC(=O)N[C@@H](C=C(C)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)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The InChIKey is KSNLJYQQRQZXQQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H22F3N3O5/c1-9(2)5-10(19-14(24)26-4)12(22)21-8-20(7-15(16,17)18)6-11(21)13(23)25-3/h5,10-11H,6-8H2,1-4H3,(H,19,24)/t10-,11-/m0/s1.
What are the key properties of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate has a molecular weight of 381.35 g/mol, XLogP of 0.88, 5 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)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is sourced from PubChem (CID 130415201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).