4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride

C10H18ClN3O2 — CID 175528079

IUPAC4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride
SMILESCl.O=CN1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C10H17N3O2.ClH/c14-8-12-4-6-13(7-5-12)10(15)9-2-1-3-11-9;/h8-9,11H,1-7H2;1H/t9-;/m0./s1
InChIKeyQBUHOYNEVFQYIF-FVGYRXGTSA-N
MW247.73 g/mol
LogP-0.54
Rot. Bonds2

About 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride

4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride (PubChem CID 175528079) has the molecular formula C10H18ClN3O2 and a molecular weight of 247.73 g/mol. Its IUPAC name is 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride
PubChem CID175528079
Molecular FormulaC10H18ClN3O2
Molecular Weight247.73 g/mol
Exact Mass247.11
IUPAC Name4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride
SMILESCl.O=CN1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C10H17N3O2.ClH/c14-8-12-4-6-13(7-5-12)10(15)9-2-1-3-11-9;/h8-9,11H,1-7H2;1H/t9-;/m0./s1
InChIKeyQBUHOYNEVFQYIF-FVGYRXGTSA-N
XLogP-0.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 71888790
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
[(2S)-pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride
CID 66548475
1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 55002826
(4-ethylpiperazin-1-yl)-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119032238
2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
morpholin-4-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 7175775
(4-aminopiperidin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 131224010

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride?
The IUPAC name of 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride (CID 175528079) is 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride.
What is the SMILES notation for 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride?
The canonical SMILES for 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride is Cl.O=CN1CCN(C(=O)[C@@H]2CCCN2)CC1.
What is the InChIKey of 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride?
The InChIKey is QBUHOYNEVFQYIF-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H17N3O2.ClH/c14-8-12-4-6-13(7-5-12)10(15)9-2-1-3-11-9;/h8-9,11H,1-7H2;1H/t9-;/m0./s1.
What are the key properties of 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride?
4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride has a molecular weight of 247.73 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 175528079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).