(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid

C23H25Cl2N3O5 — CID 90981588

About (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid

(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid (PubChem CID 90981588) has the molecular formula C23H25Cl2N3O5 and a molecular weight of 494.38 g/mol. Its IUPAC name is (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid
• PubChem CID: 90981588
• Molecular Formula: C23H25Cl2N3O5
• Molecular Weight: 494.38 g/mol
• Exact Mass: 493.12
• IUPAC Name: (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid
• SMILES: Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCN(C(=O)O)C[C@@H]4C(=O)O)cn3)C2)c(Cl)c1
• InChI: InChI=1S/C23H25Cl2N3O5/c1-13-8-18(24)21(19(25)9-13)33-15-4-6-27(11-15)20-3-2-14(10-26-20)16-5-7-28(23(31)32)12-17(16)22(29)30/h2-3,8-10,15-17H,4-7,11-12H2,1H3,(H,29,30)(H,31,32)/t15-,16+,17-/m0/s1
• InChIKey: NPVJAFXIEMZAIT-BBWFWOEESA-N
• XLogP: 4.52
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.38
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid?

The IUPAC name of (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid (CID 90981588) is (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid.

What is the SMILES notation for (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid?

The canonical SMILES for (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid is Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCN(C(=O)O)C[C@@H]4C(=O)O)cn3)C2)c(Cl)c1.

What is the InChIKey of (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid?

The InChIKey is NPVJAFXIEMZAIT-BBWFWOEESA-N. The full InChI is InChI=1S/C23H25Cl2N3O5/c1-13-8-18(24)21(19(25)9-13)33-15-4-6-27(11-15)20-3-2-14(10-26-20)16-5-7-28(23(31)32)12-17(16)22(29)30/h2-3,8-10,15-17H,4-7,11-12H2,1H3,(H,29,30)(H,31,32)/t15-,16+,17-/m0/s1.

What are the key properties of (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid?

(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid has a molecular weight of 494.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 90981588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).