(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid

C25H21NO4 — CID 175654013

IUPAC(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid
SMILESC[C@@H]1c2cc(C(=O)O)ccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21NO4/c1-15-22-12-16(24(27)28)10-11-17(22)13-26(15)25(29)30-14-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-12,15,23H,13-14H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyQNQPKPYDFWKVFG-OAHLLOKOSA-N
MW399.45 g/mol
LogP5.21
Rot. Bonds3

About (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid

(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 175654013) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID175654013
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid
SMILESC[C@@H]1c2cc(C(=O)O)ccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21NO4/c1-15-22-12-16(24(27)28)10-11-17(22)13-26(15)25(29)30-14-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-12,15,23H,13-14H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyQNQPKPYDFWKVFG-OAHLLOKOSA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid with MolForge

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 63404851
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 171338123
(3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154726185
7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 101100223
2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 141413081
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 86309425
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid (CID 175654013) is (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid is C[C@@H]1c2cc(C(=O)O)ccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is QNQPKPYDFWKVFG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21NO4/c1-15-22-12-16(24(27)28)10-11-17(22)13-26(15)25(29)30-14-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-12,15,23H,13-14H2,1H3,(H,27,28)/t15-/m1/s1.
What are the key properties of (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid?
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 175654013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).