(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid

C20H24N4O5 — CID 68649224

IUPAC(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid
SMILESCc1cc(C#N)ccc1N1CCN(C(=O)[C@H]2CCN(C(=O)O)C[C@@H]2C(=O)O)CC1
InChIInChI=1S/C20H24N4O5/c1-13-10-14(11-21)2-3-17(13)22-6-8-23(9-7-22)18(25)15-4-5-24(20(28)29)12-16(15)19(26)27/h2-3,10,15-16H,4-9,12H2,1H3,(H,26,27)(H,28,29)/t15-,16-/m0/s1
InChIKeyAHOYCPJHLTVMMZ-HOTGVXAUSA-N
MW400.44 g/mol
LogP1.22
Rot. Bonds3

About (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid

(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid (PubChem CID 68649224) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid
PubChem CID68649224
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid
SMILESCc1cc(C#N)ccc1N1CCN(C(=O)[C@H]2CCN(C(=O)O)C[C@@H]2C(=O)O)CC1
InChIInChI=1S/C20H24N4O5/c1-13-10-14(11-21)2-3-17(13)22-6-8-23(9-7-22)18(25)15-4-5-24(20(28)29)12-16(15)19(26)27/h2-3,10,15-16H,4-9,12H2,1H3,(H,26,27)(H,28,29)/t15-,16-/m0/s1
InChIKeyAHOYCPJHLTVMMZ-HOTGVXAUSA-N
XLogP1.22
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid?
The IUPAC name of (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid (CID 68649224) is (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid?
The canonical SMILES for (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid is Cc1cc(C#N)ccc1N1CCN(C(=O)[C@H]2CCN(C(=O)O)C[C@@H]2C(=O)O)CC1.
What is the InChIKey of (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid?
The InChIKey is AHOYCPJHLTVMMZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13-10-14(11-21)2-3-17(13)22-6-8-23(9-7-22)18(25)15-4-5-24(20(28)29)12-16(15)19(26)27/h2-3,10,15-16H,4-9,12H2,1H3,(H,26,27)(H,28,29)/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid?
(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid has a molecular weight of 400.44 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 68649224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).