(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate

C17H21NO5 — CID 20652110

IUPAC(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CC=CCC2)C2C(C)=CCC12
InChIInChI=1S/C17H21NO5/c1-11-6-7-12-13(15(19)21-2)10-22-16(14(11)12)23-17(20)18-8-4-3-5-9-18/h3-4,6,10,12,14,16H,5,7-9H2,1-2H3
InChIKeyPBKTUKNUXNQCAS-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.38
Rot. Bonds2

About (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate

(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 20652110) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID20652110
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CC=CCC2)C2C(C)=CCC12
InChIInChI=1S/C17H21NO5/c1-11-6-7-12-13(15(19)21-2)10-22-16(14(11)12)23-17(20)18-8-4-3-5-9-18/h3-4,6,10,12,14,16H,5,7-9H2,1-2H3
InChIKeyPBKTUKNUXNQCAS-UHFFFAOYSA-N
XLogP2.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.38
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) 3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate (CID 20652110) is (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)C1=COC(OC(=O)N2CC=CCC2)C2C(C)=CCC12.
What is the InChIKey of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PBKTUKNUXNQCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11-6-7-12-13(15(19)21-2)10-22-16(14(11)12)23-17(20)18-8-4-3-5-9-18/h3-4,6,10,12,14,16H,5,7-9H2,1-2H3.
What are the key properties of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate?
(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.38, 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) 3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 20652110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).