(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid

C26H22FNO4 — CID 167995411

IUPAC(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22FNO4/c27-18-11-9-16(10-12-18)17-13-24(25(29)30)28(14-17)26(31)32-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23-24H,13-15H2,(H,29,30)/t17-,24-/m0/s1
InChIKeyAWELRINJEZDZES-XDHUDOTRSA-N
MW431.46 g/mol
LogP5.02
Rot. Bonds4

About (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid

(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 167995411) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID167995411
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Name(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22FNO4/c27-18-11-9-16(10-12-18)17-13-24(25(29)30)28(14-17)26(31)32-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23-24H,13-15H2,(H,29,30)/t17-,24-/m0/s1
InChIKeyAWELRINJEZDZES-XDHUDOTRSA-N
XLogP5.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 17040151
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-4-aminooxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 167431338
(2R,4S)-4-azido-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 98008180
4-cyclobutyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 171576184
(2S)-4-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 177259586
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
(2R)-4-(4,4-difluoropiperidin-1-yl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 175539537
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
9H-fluoren-9-ylmethyl (2S,4R)-2-carbonofluoridoyl-4-fluoropyrrolidine-1-carboxylate
CID 46841192
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methoxypiperidine-2-carboxylic acid
CID 146080993

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 167995411) is (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AWELRINJEZDZES-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H22FNO4/c27-18-11-9-16(10-12-18)17-13-24(25(29)30)28(14-17)26(31)32-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23-24H,13-15H2,(H,29,30)/t17-,24-/m0/s1.
What are the key properties of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 431.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167995411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).