[(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone

C21H30N2O3 — CID 98777555

IUPAC[(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1)N1CCCC1
InChIInChI=1S/C21H30N2O3/c24-21(23-11-4-5-12-23)20-9-8-18-19(26-20)10-13-22(18)14-15-25-16-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2/t18-,19-,20+/m1/s1
InChIKeyKJXJRDFEKDKUEQ-AQNXPRMDSA-N
MW358.48 g/mol
LogP2.45
Rot. Bonds6

About [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone

[(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 98777555) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID98777555
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1)N1CCCC1
InChIInChI=1S/C21H30N2O3/c24-21(23-11-4-5-12-23)20-9-8-18-19(26-20)10-13-22(18)14-15-25-16-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2/t18-,19-,20+/m1/s1
InChIKeyKJXJRDFEKDKUEQ-AQNXPRMDSA-N
XLogP2.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone (CID 98777555) is [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1)N1CCCC1.
What is the InChIKey of [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KJXJRDFEKDKUEQ-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-21(23-11-4-5-12-23)20-9-8-18-19(26-20)10-13-22(18)14-15-25-16-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2/t18-,19-,20+/m1/s1.
What are the key properties of [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
[(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 358.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 98777555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).