tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate

C14H17NO2 — CID 157261675

IUPACtert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)c2cccnc2C1
InChIInChI=1S/C14H17NO2/c1-9-8-11-10(6-5-7-15-11)12(9)13(16)17-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyCTMFSKWHZYQLKL-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate

tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate (PubChem CID 157261675) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate
PubChem CID157261675
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nametert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)c2cccnc2C1
InChIInChI=1S/C14H17NO2/c1-9-8-11-10(6-5-7-15-11)12(9)13(16)17-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyCTMFSKWHZYQLKL-UHFFFAOYSA-N
XLogP2.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate (CID 157261675) is tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate is CC1=C(C(=O)OC(C)(C)C)c2cccnc2C1.
What is the InChIKey of tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate?
The InChIKey is CTMFSKWHZYQLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-8-11-10(6-5-7-15-11)12(9)13(16)17-14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate?
tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-7H-cyclopenta[b]pyridine-5-carboxylate is sourced from PubChem (CID 157261675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).