(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C20H24N2O2 — CID 127050628

IUPAC(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESO=C1[C@H]2[C@@H](C=CC[C@H]2C(=O)N2CCCC2)CN1Cc1ccccc1
InChIInChI=1S/C20H24N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-9,16-18H,4-5,10-14H2/t16-,17+,18-/m0/s1
InChIKeyQYCGMIXMXCKJTM-KSZLIROESA-N
MW324.42 g/mol
LogP2.46
Rot. Bonds3

About (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 127050628) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID127050628
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESO=C1[C@H]2[C@@H](C=CC[C@H]2C(=O)N2CCCC2)CN1Cc1ccccc1
InChIInChI=1S/C20H24N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-9,16-18H,4-5,10-14H2/t16-,17+,18-/m0/s1
InChIKeyQYCGMIXMXCKJTM-KSZLIROESA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 127050628) is (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is O=C1[C@H]2[C@@H](C=CC[C@H]2C(=O)N2CCCC2)CN1Cc1ccccc1.
What is the InChIKey of (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is QYCGMIXMXCKJTM-KSZLIROESA-N. The full InChI is InChI=1S/C20H24N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-9,16-18H,4-5,10-14H2/t16-,17+,18-/m0/s1.
What are the key properties of (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 324.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 127050628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).