2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

C16H21NO2 — CID 72866086

IUPAC2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@]1(C)O
InChIInChI=1S/C16H21NO2/c1-11-9-17(10-16(11,2)19)15(18)14-7-6-12-4-3-5-13(12)8-14/h6-8,11,19H,3-5,9-10H2,1-2H3/t11-,16+/m1/s1
InChIKeyQQOCVAFQRARLBQ-BZNIZROVSA-N
MW259.35 g/mol
LogP2.02
Rot. Bonds1

About 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (PubChem CID 72866086) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
PubChem CID72866086
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@]1(C)O
InChIInChI=1S/C16H21NO2/c1-11-9-17(10-16(11,2)19)15(18)14-7-6-12-4-3-5-13(12)8-14/h6-8,11,19H,3-5,9-10H2,1-2H3/t11-,16+/m1/s1
InChIKeyQQOCVAFQRARLBQ-BZNIZROVSA-N
XLogP2.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (CID 72866086) is 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@]1(C)O.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The InChIKey is QQOCVAFQRARLBQ-BZNIZROVSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-9-17(10-16(11,2)19)15(18)14-7-6-12-4-3-5-13(12)8-14/h6-8,11,19H,3-5,9-10H2,1-2H3/t11-,16+/m1/s1.
What are the key properties of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone has a molecular weight of 259.35 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72866086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).