(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)

C58H73N5O12 — CID 158030062

About (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)

(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine) (PubChem CID 158030062) has the molecular formula C58H73N5O12 and a molecular weight of 1032.25 g/mol. Its IUPAC name is (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine).

Molecular Properties

• Compound Name: (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)
• PubChem CID: 158030062
• Molecular Formula: C58H73N5O12
• Molecular Weight: 1032.25 g/mol
• Exact Mass: 1031.53
• IUPAC Name: (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)
• SMILES: C[C@@H](N)c1ccccc1.C[C@@H](N)c1ccccc1.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)O
• InChI: InChI=1S/3C14H17NO4.2C8H11N/c3*1-10-7-15(8-12(10)13(16)17)14(18)19-9-11-5-3-2-4-6-11;2*1-7(9)8-5-3-2-4-6-8/h3*2-6,10,12H,7-9H2,1H3,(H,16,17);2*2-7H,9H2,1H3/t3*10-,12+;2*7-/m11011/s1
• InChIKey: FHBOEQZYZAVYEH-IMUXLJBOSA-N
• XLogP: 9.34
• TPSA: 252.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.25
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)?

The IUPAC name of (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine) (CID 158030062) is (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine).

What is the SMILES notation for (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)?

The canonical SMILES for (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine) is C[C@@H](N)c1ccccc1.C[C@@H](N)c1ccccc1.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)O.

What is the InChIKey of (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)?

The InChIKey is FHBOEQZYZAVYEH-IMUXLJBOSA-N. The full InChI is InChI=1S/3C14H17NO4.2C8H11N/c3*1-10-7-15(8-12(10)13(16)17)14(18)19-9-11-5-3-2-4-6-11;2*1-7(9)8-5-3-2-4-6-8/h3*2-6,10,12H,7-9H2,1H3,(H,16,17);2*2-7H,9H2,1H3/t3*10-,12+;2*7-/m11011/s1.

What are the key properties of (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)?

(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine) has a molecular weight of 1032.25 g/mol, XLogP of 9.34, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine) is sourced from PubChem (CID 158030062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).