(3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole

C21H22N2O — CID 139217571

IUPAC(3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole
SMILESC[C@H]1c2ccccc2[C@]2(N3CCCC3)ON=C(c3ccccc3)[C@H]12
InChIInChI=1S/C21H22N2O/c1-15-17-11-5-6-12-18(17)21(23-13-7-8-14-23)19(15)20(22-24-21)16-9-3-2-4-10-16/h2-6,9-12,15,19H,7-8,13-14H2,1H3/t15-,19-,21-/m0/s1
InChIKeyIPGUSFHBUJCWTI-ZRCAFCQKSA-N
MW318.42 g/mol
LogP4.10
Rot. Bonds2

About (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole

(3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole (PubChem CID 139217571) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole
PubChem CID139217571
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole
SMILESC[C@H]1c2ccccc2[C@]2(N3CCCC3)ON=C(c3ccccc3)[C@H]12
InChIInChI=1S/C21H22N2O/c1-15-17-11-5-6-12-18(17)21(23-13-7-8-14-23)19(15)20(22-24-21)16-9-3-2-4-10-16/h2-6,9-12,15,19H,7-8,13-14H2,1H3/t15-,19-,21-/m0/s1
InChIKeyIPGUSFHBUJCWTI-ZRCAFCQKSA-N
XLogP4.10
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole?
The IUPAC name of (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole (CID 139217571) is (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole.
What is the SMILES notation for (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole?
The canonical SMILES for (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole is C[C@H]1c2ccccc2[C@]2(N3CCCC3)ON=C(c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole?
The InChIKey is IPGUSFHBUJCWTI-ZRCAFCQKSA-N. The full InChI is InChI=1S/C21H22N2O/c1-15-17-11-5-6-12-18(17)21(23-13-7-8-14-23)19(15)20(22-24-21)16-9-3-2-4-10-16/h2-6,9-12,15,19H,7-8,13-14H2,1H3/t15-,19-,21-/m0/s1.
What are the key properties of (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole?
(3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole has a molecular weight of 318.42 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8bR)-4-methyl-3-phenyl-8b-pyrrolidin-1-yl-3a,4-dihydroindeno[2,1-d][1,2]oxazole is sourced from PubChem (CID 139217571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).