(2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H23NO6 — CID 144771164

About (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 144771164) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 144771164
• Molecular Formula: C19H23NO6
• Molecular Weight: 361.39 g/mol
• Exact Mass: 361.15
• IUPAC Name: (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: C=C(c1cccc(C(=O)O)c1)[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C19H23NO6/c1-11(12-6-5-7-13(8-12)16(21)22)14-9-15(17(23)24)20(10-14)18(25)26-19(2,3)4/h5-8,14-15H,1,9-10H2,2-4H3,(H,21,22)(H,23,24)/t14-,15+/m1/s1
• InChIKey: BQQKXDPFYXPVHU-CABCVRRESA-N
• XLogP: 3.11
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.39
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 144771164) is (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=C(c1cccc(C(=O)O)c1)[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BQQKXDPFYXPVHU-CABCVRRESA-N. The full InChI is InChI=1S/C19H23NO6/c1-11(12-6-5-7-13(8-12)16(21)22)14-9-15(17(23)24)20(10-14)18(25)26-19(2,3)4/h5-8,14-15H,1,9-10H2,2-4H3,(H,21,22)(H,23,24)/t14-,15+/m1/s1.

What are the key properties of (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144771164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).