methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate

C21H25F3N2O5 — CID 129198866

IUPACmethyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H](C[C@@]1(C(=O)OC)CCC/C1=N\C(C)c1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O5/c1-13(14-8-5-4-6-9-14)25-16-10-7-11-20(16,19(29)31-3)12-15(17(27)30-2)26-18(28)21(22,23)24/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,26,28)/b25-16+/t13?,15-,20-/m0/s1
InChIKeyVCDRGFNPLQIITC-QGAWHUSLSA-N
MW442.43 g/mol
LogP3.14
Rot. Bonds7

About methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate

methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate (PubChem CID 129198866) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate
PubChem CID129198866
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Namemethyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H](C[C@@]1(C(=O)OC)CCC/C1=N\C(C)c1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O5/c1-13(14-8-5-4-6-9-14)25-16-10-7-11-20(16,19(29)31-3)12-15(17(27)30-2)26-18(28)21(22,23)24/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,26,28)/b25-16+/t13?,15-,20-/m0/s1
InChIKeyVCDRGFNPLQIITC-QGAWHUSLSA-N
XLogP3.14
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate (CID 129198866) is methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate is COC(=O)[C@H](C[C@@]1(C(=O)OC)CCC/C1=N\C(C)c1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate?
The InChIKey is VCDRGFNPLQIITC-QGAWHUSLSA-N. The full InChI is InChI=1S/C21H25F3N2O5/c1-13(14-8-5-4-6-9-14)25-16-10-7-11-20(16,19(29)31-3)12-15(17(27)30-2)26-18(28)21(22,23)24/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,26,28)/b25-16+/t13?,15-,20-/m0/s1.
What are the key properties of methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate?
methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate has a molecular weight of 442.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate is sourced from PubChem (CID 129198866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).