(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C22H25ClN4O4 — CID 139450272

IUPAC(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncncc1N1CCC(C(=O)N2C(c3ccccc3Cl)CC[C@H]2C(=O)O)CC1
InChIInChI=1S/C22H25ClN4O4/c1-31-20-19(12-24-13-25-20)26-10-8-14(9-11-26)21(28)27-17(6-7-18(27)22(29)30)15-4-2-3-5-16(15)23/h2-5,12-14,17-18H,6-11H2,1H3,(H,29,30)/t17?,18-/m0/s1
InChIKeyZSECCMJHNPHZQG-ZVAWYAOSSA-N
MW444.92 g/mol
LogP3.17
Rot. Bonds5

About (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139450272) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID139450272
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncncc1N1CCC(C(=O)N2C(c3ccccc3Cl)CC[C@H]2C(=O)O)CC1
InChIInChI=1S/C22H25ClN4O4/c1-31-20-19(12-24-13-25-20)26-10-8-14(9-11-26)21(28)27-17(6-7-18(27)22(29)30)15-4-2-3-5-16(15)23/h2-5,12-14,17-18H,6-11H2,1H3,(H,29,30)/t17?,18-/m0/s1
InChIKeyZSECCMJHNPHZQG-ZVAWYAOSSA-N
XLogP3.17
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 139450272) is (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is COc1ncncc1N1CCC(C(=O)N2C(c3ccccc3Cl)CC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZSECCMJHNPHZQG-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-31-20-19(12-24-13-25-20)26-10-8-14(9-11-26)21(28)27-17(6-7-18(27)22(29)30)15-4-2-3-5-16(15)23/h2-5,12-14,17-18H,6-11H2,1H3,(H,29,30)/t17?,18-/m0/s1.
What are the key properties of (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 444.92 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139450272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).