(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine

C15H21NO — CID 122456791

IUPAC(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
SMILESCC1(C)CN[C@H]([C@@H]2OCCc3ccccc32)C1
InChIInChI=1S/C15H21NO/c1-15(2)9-13(16-10-15)14-12-6-4-3-5-11(12)7-8-17-14/h3-6,13-14,16H,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyJSQHGDKFPSXZNJ-UONOGXRCSA-N
MW231.34 g/mol
LogP2.69
Rot. Bonds1

About (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine

(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine (PubChem CID 122456791) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
PubChem CID122456791
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
SMILESCC1(C)CN[C@H]([C@@H]2OCCc3ccccc32)C1
InChIInChI=1S/C15H21NO/c1-15(2)9-13(16-10-15)14-12-6-4-3-5-11(12)7-8-17-14/h3-6,13-14,16H,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyJSQHGDKFPSXZNJ-UONOGXRCSA-N
XLogP2.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine
CID 122456819
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
3-[(1S)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456651
3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456658
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 165068397
(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 165068401
9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 122456760
spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]
CID 65102288
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine?
The IUPAC name of (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine (CID 122456791) is (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine.
What is the SMILES notation for (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine?
The canonical SMILES for (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine is CC1(C)CN[C@H]([C@@H]2OCCc3ccccc32)C1.
What is the InChIKey of (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine?
The InChIKey is JSQHGDKFPSXZNJ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21NO/c1-15(2)9-13(16-10-15)14-12-6-4-3-5-11(12)7-8-17-14/h3-6,13-14,16H,7-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine?
(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine has a molecular weight of 231.34 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine is sourced from PubChem (CID 122456791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).