methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C16H24N2O5 — CID 20652280

IUPACmethyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCCN(C)C)C2C(C)=CCC12
InChIInChI=1S/C16H24N2O5/c1-10-5-6-11-12(14(19)21-4)9-22-15(13(10)11)23-16(20)17-7-8-18(2)3/h5,9,11,13,15H,6-8H2,1-4H3,(H,17,20)
InChIKeyVIQVGDSSDKUUSY-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.27
Rot. Bonds5

About methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652280) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652280
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namemethyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCCN(C)C)C2C(C)=CCC12
InChIInChI=1S/C16H24N2O5/c1-10-5-6-11-12(14(19)21-4)9-22-15(13(10)11)23-16(20)17-7-8-18(2)3/h5,9,11,13,15H,6-8H2,1-4H3,(H,17,20)
InChIKeyVIQVGDSSDKUUSY-UHFFFAOYSA-N
XLogP1.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652280) is methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC(=O)NCCN(C)C)C2C(C)=CCC12.
What is the InChIKey of methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is VIQVGDSSDKUUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-10-5-6-11-12(14(19)21-4)9-22-15(13(10)11)23-16(20)17-7-8-18(2)3/h5,9,11,13,15H,6-8H2,1-4H3,(H,17,20).
What are the key properties of methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).