(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate

C15H19NO5 — CID 20652115

IUPAC(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CCC2)C2C(C)=CCC12
InChIInChI=1S/C15H19NO5/c1-9-4-5-10-11(13(17)19-2)8-20-14(12(9)10)21-15(18)16-6-3-7-16/h4,8,10,12,14H,3,5-7H2,1-2H3
InChIKeyZGLNOSOTMUCASH-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds2

About (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate

(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate (PubChem CID 20652115) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate
PubChem CID20652115
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CCC2)C2C(C)=CCC12
InChIInChI=1S/C15H19NO5/c1-9-4-5-10-11(13(17)19-2)8-20-14(12(9)10)21-15(18)16-6-3-7-16/h4,8,10,12,14H,3,5-7H2,1-2H3
InChIKeyZGLNOSOTMUCASH-UHFFFAOYSA-N
XLogP1.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate (CID 20652115) is (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate is COC(=O)C1=COC(OC(=O)N2CCC2)C2C(C)=CCC12.
What is the InChIKey of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate?
The InChIKey is ZGLNOSOTMUCASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-4-5-10-11(13(17)19-2)8-20-14(12(9)10)21-15(18)16-6-3-7-16/h4,8,10,12,14H,3,5-7H2,1-2H3.
What are the key properties of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate?
(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) azetidine-1-carboxylate is sourced from PubChem (CID 20652115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).