methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate

C14H14F3NO4 — CID 90943880

IUPACmethyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate
SMILESCOC(=O)C(CCC(F)(F)F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C14H14F3NO4/c1-21-12(19)11(7-8-14(15,16)17)18-13(20)22-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyVDEUPRAHPPOFDA-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.28
Rot. Bonds5

About methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate

methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate (PubChem CID 90943880) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate
PubChem CID90943880
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namemethyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate
SMILESCOC(=O)C(CCC(F)(F)F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C14H14F3NO4/c1-21-12(19)11(7-8-14(15,16)17)18-13(20)22-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyVDEUPRAHPPOFDA-UHFFFAOYSA-N
XLogP3.28
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
Benzyl (1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
CID 2756662
N-phenylmethoxycarbonyltrifluoromethylketenimine
CID 129810430
[2-(2,2,2-Trifluoroacetyl)iminocyclohexyl] benzoate
CID 134843169
Benzyl 2-diazo-3,3,3-trifluoropropanoate
CID 164675538
methyl (4E)-5,5-difluoro-2-methylidene-4-(phenylmethoxycarbonylhydrazinylidene)pentanoate
CID 178252145
methyl (4E)-5,5,5-trifluoro-2-methylidene-4-(phenylmethoxycarbonylhydrazinylidene)pentanoate
CID 178252147
Benzyl 2-diazopent-4-enoate
CID 101521369
Benzyl 2-diazobutanoate
CID 137092985
Ethyl 2-{[(benzyloxy)carbonyl]imino}-3,3,3-trifluoropropanoate
CID 2758803
Methyl 3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 2759809
Methyl 2-benzyloxycarbonylimino-3,3,3-trifluoropropionate
CID 6197807

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate?
The IUPAC name of methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate (CID 90943880) is methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate.
What is the SMILES notation for methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate?
The canonical SMILES for methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate is COC(=O)C(CCC(F)(F)F)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate?
The InChIKey is VDEUPRAHPPOFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-21-12(19)11(7-8-14(15,16)17)18-13(20)22-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate?
methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate has a molecular weight of 317.26 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate is sourced from PubChem (CID 90943880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).