(2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C27H30N2O8 — CID 102385880

About (2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 102385880) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is (2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 102385880
• Molecular Formula: C27H30N2O8
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: (2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COC(=O)[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C27H30N2O8/c1-26(2,3)37-25(34)29-15-27(23(32)35-4,13-21(29)22(30)31)28-24(33)36-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-15H2,1-4H3,(H,28,33)(H,30,31)/t21-,27+/m1/s1
• InChIKey: HBHSILFMLSZOFX-ZBLYBZFDSA-N
• XLogP: 3.53
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 102385880) is (2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COC(=O)[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.

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

The InChIKey is HBHSILFMLSZOFX-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H30N2O8/c1-26(2,3)37-25(34)29-15-27(23(32)35-4,13-21(29)22(30)31)28-24(33)36-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-15H2,1-4H3,(H,28,33)(H,30,31)/t21-,27+/m1/s1.

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

(2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 510.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102385880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).