3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

C27H30N2O5 — CID 178195550

About 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 178195550) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 178195550
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• SMILES: CCC1(C(=O)O)CCN(C(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C27H30N2O5/c1-2-27(25(31)32)11-12-29(16-27)24(30)22-13-17(22)14-28-26(33)34-15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-10,17,22-23H,2,11-16H2,1H3,(H,28,33)(H,31,32)/t17-,22-,27?/m0/s1
• InChIKey: ACMOQUCPZYUWDY-NUAUYEDOSA-N
• XLogP: 3.87
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid (CID 178195550) is 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ACMOQUCPZYUWDY-NUAUYEDOSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-2-27(25(31)32)11-12-29(16-27)24(30)22-13-17(22)14-28-26(33)34-15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-10,17,22-23H,2,11-16H2,1H3,(H,28,33)(H,31,32)/t17-,22-,27?/m0/s1.

What are the key properties of 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?

3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178195550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).