1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid

C34H46FN3O4 — CID 126749496

About 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid

1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid (PubChem CID 126749496) has the molecular formula C34H46FN3O4 and a molecular weight of 579.76 g/mol. Its IUPAC name is 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid
• PubChem CID: 126749496
• Molecular Formula: C34H46FN3O4
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.35
• IUPAC Name: 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C)cc3N3CCC(C(=O)O)CC3)CC2)cc1
• InChI: InChI=1S/C34H46FN3O4/c1-23-6-11-28(30(20-23)36-16-14-26(15-17-36)31(39)40)24-12-18-37(19-13-24)32(41)34(35)22-38(33(2,3)4)21-29(34)25-7-9-27(42-5)10-8-25/h6-11,20,24,26,29H,12-19,21-22H2,1-5H3,(H,39,40)/t29-,34-/m0/s1
• InChIKey: KCKZNWZZNZULNH-DODOAAEWSA-N
• XLogP: 5.62
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid (CID 126749496) is 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C)cc3N3CCC(C(=O)O)CC3)CC2)cc1.

What is the InChIKey of 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid?

The InChIKey is KCKZNWZZNZULNH-DODOAAEWSA-N. The full InChI is InChI=1S/C34H46FN3O4/c1-23-6-11-28(30(20-23)36-16-14-26(15-17-36)31(39)40)24-12-18-37(19-13-24)32(41)34(35)22-38(33(2,3)4)21-29(34)25-7-9-27(42-5)10-8-25/h6-11,20,24,26,29H,12-19,21-22H2,1-5H3,(H,39,40)/t29-,34-/m0/s1.

What are the key properties of 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid?

1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid has a molecular weight of 579.76 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-methylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126749496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).