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

C27H30N2O5 — CID 178198792

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

2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 178198792) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 178198792
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: 2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC1(C(=O)O)CCCN1C(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H30N2O5/c1-2-27(25(31)32)12-7-13-29(27)24(30)22-14-17(22)15-28-26(33)34-16-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)23/h3-6,8-11,17,22-23H,2,7,12-16H2,1H3,(H,28,33)(H,31,32)/t17-,22-,27?/m0/s1
• InChIKey: NTHUNSAEFFIKTN-NUAUYEDOSA-N
• XLogP: 4.02
• 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	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 178198792) is 2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.

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

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

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

2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178198792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).