propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate

C12H16BrNO2 — CID 135394752

IUPACpropan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCC(C)OC(=O)C1=C2CCCC2=CNC1Br
InChIInChI=1S/C12H16BrNO2/c1-7(2)16-12(15)10-9-5-3-4-8(9)6-14-11(10)13/h6-7,11,14H,3-5H2,1-2H3
InChIKeyDIHILAXTRYFKQP-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.63
Rot. Bonds2

About propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate

propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 135394752) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID135394752
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namepropan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCC(C)OC(=O)C1=C2CCCC2=CNC1Br
InChIInChI=1S/C12H16BrNO2/c1-7(2)16-12(15)10-9-5-3-4-8(9)6-14-11(10)13/h6-7,11,14H,3-5H2,1-2H3
InChIKeyDIHILAXTRYFKQP-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.63
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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Related Compounds

Ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395015
Isopropyl 3-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395311
tert-Butyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395435
Methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396128
Isopropyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396982
Ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135397324
Isopropyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347431
tert-Butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347478

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (CID 135394752) is propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is CC(C)OC(=O)C1=C2CCCC2=CNC1Br.
What is the InChIKey of propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The InChIKey is DIHILAXTRYFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(2)16-12(15)10-9-5-3-4-8(9)6-14-11(10)13/h6-7,11,14H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 286.17 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 135394752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).