(3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole

C16H21N — CID 59542372

IUPAC(3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole
SMILESC[C@@]12NCC[C@@]13CCCC[C@H]3c1ccccc12
InChIInChI=1S/C16H21N/c1-15-13-7-3-2-6-12(13)14-8-4-5-9-16(14,15)10-11-17-15/h2-3,6-7,14,17H,4-5,8-11H2,1H3/t14-,15-,16+/m0/s1
InChIKeyVAZCEEJWFSESJQ-HRCADAONSA-N
MW227.35 g/mol
LogP3.55
Rot. Bonds

About (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole

(3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole (PubChem CID 59542372) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole.

Molecular Properties

Compound Name(3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole
PubChem CID59542372
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole
SMILESC[C@@]12NCC[C@@]13CCCC[C@H]3c1ccccc12
InChIInChI=1S/C16H21N/c1-15-13-7-3-2-6-12(13)14-8-4-5-9-16(14,15)10-11-17-15/h2-3,6-7,14,17H,4-5,8-11H2,1H3/t14-,15-,16+/m0/s1
InChIKeyVAZCEEJWFSESJQ-HRCADAONSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole?
The IUPAC name of (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole (CID 59542372) is (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole.
What is the SMILES notation for (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole?
The canonical SMILES for (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole is C[C@@]12NCC[C@@]13CCCC[C@H]3c1ccccc12.
What is the InChIKey of (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole?
The InChIKey is VAZCEEJWFSESJQ-HRCADAONSA-N. The full InChI is InChI=1S/C16H21N/c1-15-13-7-3-2-6-12(13)14-8-4-5-9-16(14,15)10-11-17-15/h2-3,6-7,14,17H,4-5,8-11H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole?
(3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole has a molecular weight of 227.35 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole is sourced from PubChem (CID 59542372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).