(3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid

C27H30ClF2N3O4 — CID 66724035

About (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid

(3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 66724035) has the molecular formula C27H30ClF2N3O4 and a molecular weight of 534.00 g/mol. Its IUPAC name is (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
• PubChem CID: 66724035
• Molecular Formula: C27H30ClF2N3O4
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.19
• IUPAC Name: (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1[C@H](c2noc(-c3ccccc3CCN)c2Cl)[C@@](O)(c2ccc(F)c(F)c2)CCN1C(=O)O
• InChI: InChI=1S/C27H30ClF2N3O4/c1-26(2,3)24-20(22-21(28)23(37-32-22)17-7-5-4-6-15(17)10-12-31)27(36,11-13-33(24)25(34)35)16-8-9-18(29)19(30)14-16/h4-9,14,20,24,36H,10-13,31H2,1-3H3,(H,34,35)/t20-,24?,27-/m0/s1
• InChIKey: LYBUSLNDXVLOMZ-GPTQLAOOSA-N
• XLogP: 5.54
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid?

The IUPAC name of (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid (CID 66724035) is (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid?

The canonical SMILES for (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid is CC(C)(C)C1[C@H](c2noc(-c3ccccc3CCN)c2Cl)[C@@](O)(c2ccc(F)c(F)c2)CCN1C(=O)O.

What is the InChIKey of (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid?

The InChIKey is LYBUSLNDXVLOMZ-GPTQLAOOSA-N. The full InChI is InChI=1S/C27H30ClF2N3O4/c1-26(2,3)24-20(22-21(28)23(37-32-22)17-7-5-4-6-15(17)10-12-31)27(36,11-13-33(24)25(34)35)16-8-9-18(29)19(30)14-16/h4-9,14,20,24,36H,10-13,31H2,1-3H3,(H,34,35)/t20-,24?,27-/m0/s1.

What are the key properties of (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid?

(3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 534.00 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 66724035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).