1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid

C29H44FN3O3 — CID 130195500

About 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid

1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid (PubChem CID 130195500) has the molecular formula C29H44FN3O3 and a molecular weight of 501.69 g/mol. Its IUPAC name is 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195500
• Molecular Formula: C29H44FN3O3
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.34
• IUPAC Name: 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid
• SMILES: CC(C)c1ccc(C2CCN(C(=O)[C@@]3(F)CCN(C(C)(C)C)C3)CC2)c(N2CCC(C(=O)O)CC2)c1
• InChI: InChI=1S/C29H44FN3O3/c1-20(2)23-6-7-24(25(18-23)31-13-10-22(11-14-31)26(34)35)21-8-15-32(16-9-21)27(36)29(30)12-17-33(19-29)28(3,4)5/h6-7,18,20-22H,8-17,19H2,1-5H3,(H,34,35)/t29-/m1/s1
• InChIKey: CMPIFBHWVKSDID-GDLZYMKVSA-N
• XLogP: 5.03
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid (CID 130195500) is 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid is CC(C)c1ccc(C2CCN(C(=O)[C@@]3(F)CCN(C(C)(C)C)C3)CC2)c(N2CCC(C(=O)O)CC2)c1.

What is the InChIKey of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid?

The InChIKey is CMPIFBHWVKSDID-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H44FN3O3/c1-20(2)23-6-7-24(25(18-23)31-13-10-22(11-14-31)26(34)35)21-8-15-32(16-9-21)27(36)29(30)12-17-33(19-29)28(3,4)5/h6-7,18,20-22H,8-17,19H2,1-5H3,(H,34,35)/t29-/m1/s1.

What are the key properties of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid?

1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid has a molecular weight of 501.69 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).