(2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid

C29H34N2O6 — CID 175753630

About (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid (PubChem CID 175753630) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 175753630
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C29H34N2O6/c1-29(2,3)37-18-15-25(27(33)34)31(16-18)26(32)24-13-8-14-30(24)28(35)36-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,18,23-25H,8,13-17H2,1-3H3,(H,33,34)/t18-,24+,25+/m1/s1
• InChIKey: VNOHSKOCBMNEPI-YWWLGCSWSA-N
• XLogP: 4.27
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid (CID 175753630) is (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is VNOHSKOCBMNEPI-YWWLGCSWSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-29(2,3)37-18-15-25(27(33)34)31(16-18)26(32)24-13-8-14-30(24)28(35)36-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,18,23-25H,8,13-17H2,1-3H3,(H,33,34)/t18-,24+,25+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175753630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).