propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate

C12H15NO3 — CID 135395311

IUPACpropan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCC(C)OC(=O)c1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C12H15NO3/c1-7(2)16-12(15)10-9-5-3-4-8(9)6-13-11(10)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyIPRJWHNSZUFQFQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.43
Rot. Bonds2

About propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate

propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate (PubChem CID 135395311) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
PubChem CID135395311
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namepropan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCC(C)OC(=O)c1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C12H15NO3/c1-7(2)16-12(15)10-9-5-3-4-8(9)6-13-11(10)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyIPRJWHNSZUFQFQ-UHFFFAOYSA-N
XLogP1.43
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate (CID 135395311) is propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate is CC(C)OC(=O)c1c2c(c[nH]c1=O)CCC2.
What is the InChIKey of propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The InChIKey is IPRJWHNSZUFQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7(2)16-12(15)10-9-5-3-4-8(9)6-13-11(10)14/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
propan-2-yl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.43, 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-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 135395311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).