methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate

C17H17F3N2O5 — CID 91084855

IUPACmethyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
SMILESCOC(=O)C(/C=N/C1CCCC1)C(=O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C17H17F3N2O5/c1-8-12(18)11(15(22(25)26)14(20)13(8)19)16(23)10(17(24)27-2)7-21-9-5-3-4-6-9/h7,9-10H,3-6H2,1-2H3/b21-7+
InChIKeySADWULNZCUGIAG-QPSGOUHRSA-N
MW386.33 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate

methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate (PubChem CID 91084855) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
PubChem CID91084855
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Namemethyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
SMILESCOC(=O)C(/C=N/C1CCCC1)C(=O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C17H17F3N2O5/c1-8-12(18)11(15(22(25)26)14(20)13(8)19)16(23)10(17(24)27-2)7-21-9-5-3-4-6-9/h7,9-10H,3-6H2,1-2H3/b21-7+
InChIKeySADWULNZCUGIAG-QPSGOUHRSA-N
XLogP3.31
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate?
The IUPAC name of methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate (CID 91084855) is methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate is COC(=O)C(/C=N/C1CCCC1)C(=O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate?
The InChIKey is SADWULNZCUGIAG-QPSGOUHRSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c1-8-12(18)11(15(22(25)26)14(20)13(8)19)16(23)10(17(24)27-2)7-21-9-5-3-4-6-9/h7,9-10H,3-6H2,1-2H3/b21-7+.
What are the key properties of methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate?
methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate has a molecular weight of 386.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate is sourced from PubChem (CID 91084855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).