9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate

C30H31NO3 — CID 175055507

IUPAC9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CN(C(=O)OC2c3ccccc3-c3ccccc32)C(C)([C@@H]2OCCc3ccccc32)C1
InChIInChI=1S/C30H31NO3/c1-29(2)18-30(3,27-21-11-5-4-10-20(21)16-17-33-27)31(19-29)28(32)34-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h4-15,26-27H,16-19H2,1-3H3/t27-,30?/m1/s1
InChIKeyXEKDCJIHJAZVBE-NHQUYOMTSA-N
MW453.58 g/mol
LogP6.70
Rot. Bonds2

About 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate

9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate (PubChem CID 175055507) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate
PubChem CID175055507
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CN(C(=O)OC2c3ccccc3-c3ccccc32)C(C)([C@@H]2OCCc3ccccc32)C1
InChIInChI=1S/C30H31NO3/c1-29(2)18-30(3,27-21-11-5-4-10-20(21)16-17-33-27)31(19-29)28(32)34-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h4-15,26-27H,16-19H2,1-3H3/t27-,30?/m1/s1
InChIKeyXEKDCJIHJAZVBE-NHQUYOMTSA-N
XLogP6.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 122456760
9H-fluoren-9-yl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864040
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659611
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
CID 122456791
methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate
CID 125117119
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate
CID 102178177
methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate
CID 132595611
3,4-dihydro-1H-isochromen-1-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate (CID 175055507) is 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate is CC1(C)CN(C(=O)OC2c3ccccc3-c3ccccc32)C(C)([C@@H]2OCCc3ccccc32)C1.
What is the InChIKey of 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate?
The InChIKey is XEKDCJIHJAZVBE-NHQUYOMTSA-N. The full InChI is InChI=1S/C30H31NO3/c1-29(2)18-30(3,27-21-11-5-4-10-20(21)16-17-33-27)31(19-29)28(32)34-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h4-15,26-27H,16-19H2,1-3H3/t27-,30?/m1/s1.
What are the key properties of 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate?
9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175055507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).