tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate

C13H18ClNO2 — CID 135395862

IUPACtert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=C2CCCC2=CNC1Cl
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)10-9-6-4-5-8(9)7-15-11(10)14/h7,11,15H,4-6H2,1-3H3
InChIKeyQMFUPHVFLFIRBK-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate

tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 135395862) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID135395862
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Nametert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=C2CCCC2=CNC1Cl
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)10-9-6-4-5-8(9)7-15-11(10)14/h7,11,15H,4-6H2,1-3H3
InChIKeyQMFUPHVFLFIRBK-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (CID 135395862) is tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is CC(C)(C)OC(=O)C1=C2CCCC2=CNC1Cl.
What is the InChIKey of tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The InChIKey is QMFUPHVFLFIRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)10-9-6-4-5-8(9)7-15-11(10)14/h7,11,15H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 255.74 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 135395862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).