2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid

C16H24N2O2 — CID 45072806

IUPAC2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)C[C@@H]1CNCCN1Cc1ccccc1C(=O)O
InChIInChI=1S/C16H24N2O2/c1-12(2)9-14-10-17-7-8-18(14)11-13-5-3-4-6-15(13)16(19)20/h3-6,12,14,17H,7-11H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyBNIYBFUGNQXVGM-CQSZACIVSA-N
MW276.38 g/mol
LogP2.20
Rot. Bonds5

About 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid

2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 45072806) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID45072806
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)C[C@@H]1CNCCN1Cc1ccccc1C(=O)O
InChIInChI=1S/C16H24N2O2/c1-12(2)9-14-10-17-7-8-18(14)11-13-5-3-4-6-15(13)16(19)20/h3-6,12,14,17H,7-11H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyBNIYBFUGNQXVGM-CQSZACIVSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate
CID 45072969
methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
CID 75088546
4-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinoline
CID 79232796
3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 45072796
1-[(4-tert-butylphenyl)methyl]-2-(2-methylpropyl)piperazine
CID 64844274
1-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methylpropyl)piperazine
CID 102879490
1-(benzenesulfonyl)-2-(2-methylpropyl)piperazine
CID 82249423
(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone
CID 82250775
1-(2-fluoroethyl)-2-(2-methylpropyl)piperazine
CID 80694838
(3-methylphenyl)-[2-(2-methylpropyl)piperazin-1-yl]methanone
CID 82246035
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(2-methylpropyl)piperazine
CID 79224036
2-[(2R)-3-methyl-2-piperazin-2-ylbutyl]benzoic acid
CID 46839450

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid (CID 45072806) is 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid is CC(C)C[C@@H]1CNCCN1Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is BNIYBFUGNQXVGM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)9-14-10-17-7-8-18(14)11-13-5-3-4-6-15(13)16(19)20/h3-6,12,14,17H,7-11H2,1-2H3,(H,19,20)/t14-/m1/s1.
What are the key properties of 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 45072806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).