tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate

C20H27FN2O3 — CID 18516373

IUPACtert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate
SMILESCC(C)(C)OC(=O)CNCCc1ccc2c(c1)NC(=O)C1(F)CCCC21
InChIInChI=1S/C20H27FN2O3/c1-19(2,3)26-17(24)12-22-10-8-13-6-7-14-15-5-4-9-20(15,21)18(25)23-16(14)11-13/h6-7,11,15,22H,4-5,8-10,12H2,1-3H3,(H,23,25)
InChIKeyIOUSGEXJVMGIDI-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate

tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate (PubChem CID 18516373) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate
PubChem CID18516373
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate
SMILESCC(C)(C)OC(=O)CNCCc1ccc2c(c1)NC(=O)C1(F)CCCC21
InChIInChI=1S/C20H27FN2O3/c1-19(2,3)26-17(24)12-22-10-8-13-6-7-14-15-5-4-9-20(15,21)18(25)23-16(14)11-13/h6-7,11,15,22H,4-5,8-10,12H2,1-3H3,(H,23,25)
InChIKeyIOUSGEXJVMGIDI-UHFFFAOYSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate?
The IUPAC name of tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate (CID 18516373) is tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate is CC(C)(C)OC(=O)CNCCc1ccc2c(c1)NC(=O)C1(F)CCCC21.
What is the InChIKey of tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate?
The InChIKey is IOUSGEXJVMGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-19(2,3)26-17(24)12-22-10-8-13-6-7-14-15-5-4-9-20(15,21)18(25)23-16(14)11-13/h6-7,11,15,22H,4-5,8-10,12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate?
tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate has a molecular weight of 362.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3a-fluoro-4-oxo-2,3,5,9b-tetrahydro-1H-cyclopenta[c]quinolin-7-yl)ethylamino]acetate is sourced from PubChem (CID 18516373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).