3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid

C26H22BrNO4 — CID 146049077

IUPAC3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(c2cccc(Br)c2)C1
InChIInChI=1S/C26H22BrNO4/c27-18-7-5-6-17(14-18)26(24(29)30)12-13-28(16-26)25(31)32-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,14,23H,12-13,15-16H2,(H,29,30)
InChIKeyPGJILKVHNBLKAK-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.43
Rot. Bonds4

About 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid

3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 146049077) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
PubChem CID146049077
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(c2cccc(Br)c2)C1
InChIInChI=1S/C26H22BrNO4/c27-18-7-5-6-17(14-18)26(24(29)30)12-13-28(16-26)25(31)32-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,14,23H,12-13,15-16H2,(H,29,30)
InChIKeyPGJILKVHNBLKAK-UHFFFAOYSA-N
XLogP5.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonyl)-4-naphthalen-2-ylpiperidine-4-carboxylic acid
CID 74892117
9H-fluoren-9-ylmethyl 4-carbonochloridoyl-4-phenylpiperidine-1-carboxylate
CID 59840495
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
4-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-1-carboxylic acid
CID 69359350
4-cyano-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 154879025
4-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167725398
4-(2-bromophenoxy)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 166000557
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-(methoxymethyl)azetidine-3-carboxylic acid
CID 139026343
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
9H-fluoren-9-ylmethyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 118275293
1-(9H-fluoren-9-ylmethoxycarbonyl)-3,3-dimethylpiperidine-4-carboxylic acid
CID 167717175
9H-fluoren-9-ylmethyl 3-carbamoyl-3-hydroxypiperidine-1-carboxylate
CID 130560080

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid (CID 146049077) is 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid is O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(c2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PGJILKVHNBLKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO4/c27-18-7-5-6-17(14-18)26(24(29)30)12-13-28(16-26)25(31)32-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,14,23H,12-13,15-16H2,(H,29,30).
What are the key properties of 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid?
3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 492.37 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146049077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).