tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate

C14H16O3 — CID 91067054

IUPACtert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)cc2cccoc1-2
InChIInChI=1S/C14H16O3/c1-9-11(13(15)17-14(2,3)4)8-10-6-5-7-16-12(9)10/h5-8H,1-4H3
InChIKeyGCFIXQKJMFESLE-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate

tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate (PubChem CID 91067054) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate
PubChem CID91067054
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nametert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)cc2cccoc1-2
InChIInChI=1S/C14H16O3/c1-9-11(13(15)17-14(2,3)4)8-10-6-5-7-16-12(9)10/h5-8H,1-4H3
InChIKeyGCFIXQKJMFESLE-UHFFFAOYSA-N
XLogP3.65
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71111006
CID 71111006
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CID 70348779
tert-butyl 2-methyl-3-propanoylbenzoate
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tert-butyl (NZ)-N-(furan-2-ylmethylidene)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate?
The IUPAC name of tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate (CID 91067054) is tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate.
What is the SMILES notation for tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate?
The canonical SMILES for tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate is Cc1c(C(=O)OC(C)(C)C)cc2cccoc1-2.
What is the InChIKey of tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate?
The InChIKey is GCFIXQKJMFESLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-11(13(15)17-14(2,3)4)8-10-6-5-7-16-12(9)10/h5-8H,1-4H3.
What are the key properties of tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate?
tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methylcyclopenta[b]pyran-6-carboxylate is sourced from PubChem (CID 91067054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).