4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid

C16H22N2O2 — CID 90033167

IUPAC4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid
SMILESC=CCN1[C@H](C)CN(c2ccc(C(=O)O)cc2)C[C@@H]1C
InChIInChI=1S/C16H22N2O2/c1-4-9-18-12(2)10-17(11-13(18)3)15-7-5-14(6-8-15)16(19)20/h4-8,12-13H,1,9-11H2,2-3H3,(H,19,20)/t12-,13+
InChIKeyNFQLVLBELKVROI-BETUJISGSA-N
MW274.36 g/mol
LogP2.47
Rot. Bonds4

About 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid (PubChem CID 90033167) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid
PubChem CID90033167
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid
SMILESC=CCN1[C@H](C)CN(c2ccc(C(=O)O)cc2)C[C@@H]1C
InChIInChI=1S/C16H22N2O2/c1-4-9-18-12(2)10-17(11-13(18)3)15-7-5-14(6-8-15)16(19)20/h4-8,12-13H,1,9-11H2,2-3H3,(H,19,20)/t12-,13+
InChIKeyNFQLVLBELKVROI-BETUJISGSA-N
XLogP2.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid
CID 69043064
4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid
CID 129496619
2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 70061302
(2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine
CID 70000045
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
methyl 4-[(3S)-3-methyl-4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]benzoate
CID 95157436
bis(prop-1-ene);terephthalic acid
CID 159254525
ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 57440411
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
CID 94373368
methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367010

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid (CID 90033167) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid is C=CCN1[C@H](C)CN(c2ccc(C(=O)O)cc2)C[C@@H]1C.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid?
The InChIKey is NFQLVLBELKVROI-BETUJISGSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-9-18-12(2)10-17(11-13(18)3)15-7-5-14(6-8-15)16(19)20/h4-8,12-13H,1,9-11H2,2-3H3,(H,19,20)/t12-,13+.
What are the key properties of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid?
4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 90033167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).