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

C30H31NO3 — CID 122456760

IUPAC9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)C[C@H]([C@H]2OCCc3ccccc32)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C30H31NO3/c1-30(2)17-27(28-21-10-4-3-9-20(21)15-16-33-28)31(19-30)29(32)34-18-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h3-14,26-28H,15-19H2,1-2H3/t27-,28+/m1/s1
InChIKeyWFEHCHZUPYHPOT-IZLXSDGUSA-N
MW453.58 g/mol
LogP6.35
Rot. Bonds3

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

9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 122456760) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate
PubChem CID122456760
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)C[C@H]([C@H]2OCCc3ccccc32)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C30H31NO3/c1-30(2)17-27(28-21-10-4-3-9-20(21)15-16-33-28)31(19-30)29(32)34-18-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h3-14,26-28H,15-19H2,1-2H3/t27-,28+/m1/s1
InChIKeyWFEHCHZUPYHPOT-IZLXSDGUSA-N
XLogP6.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl (2R)-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxylate
CID 122456585
(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 86309425
2-[(2R,5R)-4-(9H-fluoren-9-ylmethoxycarbonyl)-5-methylmorpholin-2-yl]acetic acid
CID 170914115
9H-fluoren-9-yl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2,4,4-trimethylpyrrolidine-1-carboxylate
CID 175055507
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
9H-fluoren-9-ylmethyl 3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 67049085
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
(3aR,4S,6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 10597631
5-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 85199648
(4S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 86309804
(2R,3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydroxypyrrolidine-2-carboxylic acid
CID 154853066

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate (CID 122456760) is 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate is CC1(C)C[C@H]([C@H]2OCCc3ccccc32)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is WFEHCHZUPYHPOT-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H31NO3/c1-30(2)17-27(28-21-10-4-3-9-20(21)15-16-33-28)31(19-30)29(32)34-18-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h3-14,26-28H,15-19H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2R)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122456760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).