(2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

C31H41N3O4 — CID 158164303

About (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

(2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 158164303) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158164303
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)Oc1ccccc1[C@H](C(=O)O)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1
• InChI: InChI=1S/C31H41N3O4/c1-21(2)38-28-10-6-4-8-26(28)29(31(36)37)34-18-15-24(20-34)30(35)33-16-13-22(14-17-33)19-25-12-11-23-7-3-5-9-27(23)32-25/h4,6,8,10-12,21-22,24,29H,3,5,7,9,13-20H2,1-2H3,(H,36,37)/t24-,29-/m1/s1
• InChIKey: BQEJGWNOPDQDDT-FUFSCUOVSA-N
• XLogP: 4.68
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 158164303) is (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is CC(C)Oc1ccccc1[C@H](C(=O)O)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.

What is the InChIKey of (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is BQEJGWNOPDQDDT-FUFSCUOVSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-21(2)38-28-10-6-4-8-26(28)29(31(36)37)34-18-15-24(20-34)30(35)33-16-13-22(14-17-33)19-25-12-11-23-7-3-5-9-27(23)32-25/h4,6,8,10-12,21-22,24,29H,3,5,7,9,13-20H2,1-2H3,(H,36,37)/t24-,29-/m1/s1.

What are the key properties of (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

(2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 519.69 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).