methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate

C17H17F3N2O4 — CID 16738633

IUPACmethyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C17H17F3N2O4/c1-25-14(23)8-21-16(24)15-11-4-2-3-10(11)12-7-9(26-17(18,19)20)5-6-13(12)22-15/h2-3,5-7,10-11,15,22H,4,8H2,1H3,(H,21,24)
InChIKeyJVUFPOMZCQWWOS-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate

methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate (PubChem CID 16738633) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate
PubChem CID16738633
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Namemethyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C17H17F3N2O4/c1-25-14(23)8-21-16(24)15-11-4-2-3-10(11)12-7-9(26-17(18,19)20)5-6-13(12)22-15/h2-3,5-7,10-11,15,22H,4,8H2,1H3,(H,21,24)
InChIKeyJVUFPOMZCQWWOS-UHFFFAOYSA-N
XLogP2.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate (CID 16738633) is methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate is COC(=O)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12.
What is the InChIKey of methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate?
The InChIKey is JVUFPOMZCQWWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-25-14(23)8-21-16(24)15-11-4-2-3-10(11)12-7-9(26-17(18,19)20)5-6-13(12)22-15/h2-3,5-7,10-11,15,22H,4,8H2,1H3,(H,21,24).
What are the key properties of methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate?
methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate has a molecular weight of 370.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate is sourced from PubChem (CID 16738633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).