1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H26N2O4 — CID 97185382

About 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 97185382) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 97185382
• Molecular Formula: C20H26N2O4
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.19
• IUPAC Name: 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: C[C@@H](c1ccccc1)N1C[C@H](C(=O)NC2(C(=O)O)CCCCC2)CC1=O
• InChI: InChI=1S/C20H26N2O4/c1-14(15-8-4-2-5-9-15)22-13-16(12-17(22)23)18(24)21-20(19(25)26)10-6-3-7-11-20/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H,21,24)(H,25,26)/t14-,16+/m0/s1
• InChIKey: ISPSADXAEWNFEC-GOEBONIOSA-N
• XLogP: 2.50
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 97185382) is 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is C[C@@H](c1ccccc1)N1C[C@H](C(=O)NC2(C(=O)O)CCCCC2)CC1=O.

What is the InChIKey of 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is ISPSADXAEWNFEC-GOEBONIOSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14(15-8-4-2-5-9-15)22-13-16(12-17(22)23)18(24)21-20(19(25)26)10-6-3-7-11-20/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H,21,24)(H,25,26)/t14-,16+/m0/s1.

What are the key properties of 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 97185382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).