(2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid

C10H16N2O5 — CID 87617088

IUPAC(2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid
SMILESCC(C)[C@H]1CN(C(=O)O)[C@@H](C=O)CN1C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(2)8-4-11(9(14)15)7(5-13)3-12(8)10(16)17/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t7-,8-/m1/s1
InChIKeyXCQORNNKOPZMPU-HTQZYQBOSA-N
MW244.25 g/mol
LogP0.55
Rot. Bonds2

About (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid

(2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid (PubChem CID 87617088) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid
PubChem CID87617088
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name(2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid
SMILESCC(C)[C@H]1CN(C(=O)O)[C@@H](C=O)CN1C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(2)8-4-11(9(14)15)7(5-13)3-12(8)10(16)17/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t7-,8-/m1/s1
InChIKeyXCQORNNKOPZMPU-HTQZYQBOSA-N
XLogP0.55
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-2-formyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 87590455
(2R,4R)-2-formyl-4-methoxypyrrolidine-1-carboxylic acid
CID 134282102
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid
CID 90203403
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde
CID 170631855
(4R)-2-(1-hydroxyethyl)-4-methoxypyrrolidine-1-carboxylic acid
CID 166681264
(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid
CID 170164416
(2S)-2-[(1R)-1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid
CID 175981275
2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid
CID 175981292
1-(2-propan-2-ylazetidin-1-yl)ethanone
CID 131133539
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
2-(1-fluorobutyl)-3-methoxyazetidine-1-carboxylic acid
CID 67247094

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid (CID 87617088) is (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid is CC(C)[C@H]1CN(C(=O)O)[C@@H](C=O)CN1C(=O)O.
What is the InChIKey of (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid?
The InChIKey is XCQORNNKOPZMPU-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-6(2)8-4-11(9(14)15)7(5-13)3-12(8)10(16)17/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t7-,8-/m1/s1.
What are the key properties of (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid?
(2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-formyl-5-propan-2-ylpiperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 87617088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).