4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde

C10H17N3O3 — CID 168822256

IUPAC4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1
InChIInChI=1S/C10H17N3O3/c14-7-12-1-3-13(4-2-12)10(16)9-5-8(15)6-11-9/h7-9,11,15H,1-6H2/t8-,9+/m1/s1
InChIKeyITIHKEOOIKBXPK-BDAKNGLRSA-N
MW227.26 g/mol
LogP-1.99
Rot. Bonds2

About 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde

4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde (PubChem CID 168822256) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde
PubChem CID168822256
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1
InChIInChI=1S/C10H17N3O3/c14-7-12-1-3-13(4-2-12)10(16)9-5-8(15)6-11-9/h7-9,11,15H,1-6H2/t8-,9+/m1/s1
InChIKeyITIHKEOOIKBXPK-BDAKNGLRSA-N
XLogP-1.99
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943560
(4-hydroxypyrrolidin-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 54869715
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 43501363
2-[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615736
(4-hydroxypyrrolidin-2-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 61261071
(4-hydroxypyrrolidin-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54873709
2-[4-(4-hydroxypyrrolidine-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62311887
(3-hydroxy-3-methylazetidin-1-yl)-(4-hydroxypyrrolidin-2-yl)methanone
CID 107219224
4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride
CID 175528079
[4-(2-ethoxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119843323
(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 91603121
4-[2-(4-formylpiperazine-1-carbonyl)cyclopropanecarbonyl]piperazine-1-carbaldehyde
CID 109134481

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde (CID 168822256) is 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1.
What is the InChIKey of 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is ITIHKEOOIKBXPK-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17N3O3/c14-7-12-1-3-13(4-2-12)10(16)9-5-8(15)6-11-9/h7-9,11,15H,1-6H2/t8-,9+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde?
4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 227.26 g/mol, XLogP of -1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 168822256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).