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

C27H24FNO4 — CID 17040151

IUPAC(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24FNO4/c28-19-11-9-17(10-12-19)13-18-14-25(26(30)31)29(15-18)27(32)33-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,18,24-25H,13-16H2,(H,30,31)/t18-,25-/m0/s1
InChIKeyVEXHSSPGYVPINR-BVZFJXPGSA-N
MW445.49 g/mol
LogP5.09
Rot. Bonds5

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

(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 17040151) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID17040151
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24FNO4/c28-19-11-9-17(10-12-19)13-18-14-25(26(30)31)29(15-18)27(32)33-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,18,24-25H,13-16H2,(H,30,31)/t18-,25-/m0/s1
InChIKeyVEXHSSPGYVPINR-BVZFJXPGSA-N
XLogP5.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 167995411
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
(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
(2S)-4-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 177259586
4-cyclobutyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 171576184
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
9H-fluoren-9-ylmethyl (2S,4R)-2-carbonofluoridoyl-4-fluoropyrrolidine-1-carboxylate
CID 46841192
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 17040151) is (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VEXHSSPGYVPINR-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H24FNO4/c28-19-11-9-17(10-12-19)13-18-14-25(26(30)31)29(15-18)27(32)33-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,18,24-25H,13-16H2,(H,30,31)/t18-,25-/m0/s1.
What are the key properties of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 17040151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).