tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

C50H51Cl3F2N6O6 — CID 159208382

About tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 159208382) has the molecular formula C50H51Cl3F2N6O6 and a molecular weight of 976.35 g/mol. Its IUPAC name is tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 159208382
• Molecular Formula: C50H51Cl3F2N6O6
• Molecular Weight: 976.35 g/mol
• Exact Mass: 974.29
• IUPAC Name: tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C1CCCN1.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C23H21ClFN3O3.C18H13Cl2FN2O.C9H17NO2/c1-31-19-8-7-16(21(25)20(19)15-4-2-5-17(24)11-15)10-14-12-26-23(27-13-14)28-9-3-6-18(28)22(29)30;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;1-9(2,3)12-8(11)7-5-4-6-10-7/h2,4-5,7-8,11-13,18H,3,6,9-10H2,1H3,(H,29,30);2-6,8-10H,7H2,1H3;7,10H,4-6H2,1-3H3
• InChIKey: KQEDOWOKDCQXAE-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 148.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.35
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (CID 159208382) is tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)C1CCCN1.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.

What is the InChIKey of tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is KQEDOWOKDCQXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3.C18H13Cl2FN2O.C9H17NO2/c1-31-19-8-7-16(21(25)20(19)15-4-2-5-17(24)11-15)10-14-12-26-23(27-13-14)28-9-3-6-18(28)22(29)30;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;1-9(2,3)12-8(11)7-5-4-6-10-7/h2,4-5,7-8,11-13,18H,3,6,9-10H2,1H3,(H,29,30);2-6,8-10H,7H2,1H3;7,10H,4-6H2,1-3H3.

What are the key properties of tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?

tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 976.35 g/mol, XLogP of 10.86, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl pyrrolidine-2-carboxylate;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159208382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).