[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone

C16H28N2O3 — CID 97363444

IUPAC[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
SMILESCCOC[C@@]12CCCO[C@H]1CCN(C(=O)N1CCCC1)C2
InChIInChI=1S/C16H28N2O3/c1-2-20-13-16-7-5-11-21-14(16)6-10-18(12-16)15(19)17-8-3-4-9-17/h14H,2-13H2,1H3/t14-,16-/m0/s1
InChIKeyCNWHJJNYZLHMPZ-HOCLYGCPSA-N
MW296.41 g/mol
LogP2.11
Rot. Bonds3

About [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone

[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97363444) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID97363444
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
SMILESCCOC[C@@]12CCCO[C@H]1CCN(C(=O)N1CCCC1)C2
InChIInChI=1S/C16H28N2O3/c1-2-20-13-16-7-5-11-21-14(16)6-10-18(12-16)15(19)17-8-3-4-9-17/h14H,2-13H2,1H3/t14-,16-/m0/s1
InChIKeyCNWHJJNYZLHMPZ-HOCLYGCPSA-N
XLogP2.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone (CID 97363444) is [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone is CCOC[C@@]12CCCO[C@H]1CCN(C(=O)N1CCCC1)C2.
What is the InChIKey of [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CNWHJJNYZLHMPZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-20-13-16-7-5-11-21-14(16)6-10-18(12-16)15(19)17-8-3-4-9-17/h14H,2-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone?
[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 296.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97363444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).