(2S)-4-tert-butylpiperazine-2-carbaldehyde

C9H18N2O — CID 175930752

IUPAC(2S)-4-tert-butylpiperazine-2-carbaldehyde
SMILESCC(C)(C)N1CCN[C@H](C=O)C1
InChIInChI=1S/C9H18N2O/c1-9(2,3)11-5-4-10-8(6-11)7-12/h7-8,10H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyQXGRYTYUPVDWRX-QMMMGPOBSA-N
MW170.26 g/mol
LogP0.26
Rot. Bonds1

About (2S)-4-tert-butylpiperazine-2-carbaldehyde

(2S)-4-tert-butylpiperazine-2-carbaldehyde (PubChem CID 175930752) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (2S)-4-tert-butylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-4-tert-butylpiperazine-2-carbaldehyde
PubChem CID175930752
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(2S)-4-tert-butylpiperazine-2-carbaldehyde
SMILESCC(C)(C)N1CCN[C@H](C=O)C1
InChIInChI=1S/C9H18N2O/c1-9(2,3)11-5-4-10-8(6-11)7-12/h7-8,10H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyQXGRYTYUPVDWRX-QMMMGPOBSA-N
XLogP0.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.26
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

(6S)-1-tert-butyl-6-methyl-1,4-diazepane
CID 94238222
1-tert-butylpiperazine;ethane;methane
CID 161367706
(E)-3-[(2R)-4-tert-butylmorpholin-2-yl]-2-methylprop-2-enoic acid
CID 139341810
1-tert-butyl-3-methylsulfonylpiperidine
CID 59640673
[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone
CID 141271902
7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine
CID 168735170
1,3-bis(ethenyl)piperazine
CID 121376458
1-tert-butyl-4-[(3S)-1-tert-butylpyrrolidin-3-yl]piperidine
CID 176629837
1-tert-butyl-4-[(3R)-1-tert-butylpyrrolidin-3-yl]piperidine
CID 176629990
1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
CID 158347014
2-(1-tert-butylazetidin-3-yl)-2-fluoroacetaldehyde
CID 105435536
4-(1-tert-butylpyrrolidin-3-yl)oxypiperidine
CID 117046241

Frequently Asked Questions

What is the IUPAC name of (2S)-4-tert-butylpiperazine-2-carbaldehyde?
The IUPAC name of (2S)-4-tert-butylpiperazine-2-carbaldehyde (CID 175930752) is (2S)-4-tert-butylpiperazine-2-carbaldehyde.
What is the SMILES notation for (2S)-4-tert-butylpiperazine-2-carbaldehyde?
The canonical SMILES for (2S)-4-tert-butylpiperazine-2-carbaldehyde is CC(C)(C)N1CCN[C@H](C=O)C1.
What is the InChIKey of (2S)-4-tert-butylpiperazine-2-carbaldehyde?
The InChIKey is QXGRYTYUPVDWRX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O/c1-9(2,3)11-5-4-10-8(6-11)7-12/h7-8,10H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-4-tert-butylpiperazine-2-carbaldehyde?
(2S)-4-tert-butylpiperazine-2-carbaldehyde has a molecular weight of 170.26 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-tert-butylpiperazine-2-carbaldehyde is sourced from PubChem (CID 175930752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).