2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone

C20H28N2O2 — CID 97364738

IUPAC2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccccc3)C[C@@H]12)N1CCCC1
InChIInChI=1S/C20H28N2O2/c23-20(22-8-4-5-9-22)10-17-14-24-15-18-12-21(13-19(17)18)11-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2/t17-,18-,19+/m1/s1
InChIKeyRWQQQCMXCUZUQH-QRVBRYPASA-N
MW328.46 g/mol
LogP2.39
Rot. Bonds4

About 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone

2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 97364738) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
PubChem CID97364738
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccccc3)C[C@@H]12)N1CCCC1
InChIInChI=1S/C20H28N2O2/c23-20(22-8-4-5-9-22)10-17-14-24-15-18-12-21(13-19(17)18)11-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2/t17-,18-,19+/m1/s1
InChIKeyRWQQQCMXCUZUQH-QRVBRYPASA-N
XLogP2.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone (CID 97364738) is 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone is O=C(C[C@@H]1COC[C@H]2CN(Cc3ccccc3)C[C@@H]12)N1CCCC1.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is RWQQQCMXCUZUQH-QRVBRYPASA-N. The full InChI is InChI=1S/C20H28N2O2/c23-20(22-8-4-5-9-22)10-17-14-24-15-18-12-21(13-19(17)18)11-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2/t17-,18-,19+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 328.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97364738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).