(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H22N2O4 — CID 129414568

About (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 129414568) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 129414568
• Molecular Formula: C18H22N2O4
• Molecular Weight: 330.38 g/mol
• Exact Mass: 330.16
• IUPAC Name: (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CC(C)N1C[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)CC1=O
• InChI: InChI=1S/C18H22N2O4/c1-11(2)19-10-14(8-16(19)21)17(22)20-9-13-6-4-3-5-12(13)7-15(20)18(23)24/h3-6,11,14-15H,7-10H2,1-2H3,(H,23,24)/t14-,15-/m0/s1
• InChIKey: ZDDBZDRCRVVCEC-GJZGRUSLSA-N
• XLogP: 1.28
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.38
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 129414568) is (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)N1C[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)CC1=O.

What is the InChIKey of (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is ZDDBZDRCRVVCEC-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11(2)19-10-14(8-16(19)21)17(22)20-9-13-6-4-3-5-12(13)7-15(20)18(23)24/h3-6,11,14-15H,7-10H2,1-2H3,(H,23,24)/t14-,15-/m0/s1.

What are the key properties of (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 129414568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).