2-[(3S)-3-methylpiperazin-1-yl]benzoic acid

C12H16N2O2 — CID 45073200

IUPAC2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CN(c2ccccc2C(=O)O)CCN1
InChIInChI=1S/C12H16N2O2/c1-9-8-14(7-6-13-9)11-5-3-2-4-10(11)12(15)16/h2-5,9,13H,6-8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeySQTRQLXCTGBLHU-VIFPVBQESA-N
MW220.27 g/mol
LogP1.18
Rot. Bonds2

About 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid

2-[(3S)-3-methylpiperazin-1-yl]benzoic acid (PubChem CID 45073200) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
PubChem CID45073200
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CN(c2ccccc2C(=O)O)CCN1
InChIInChI=1S/C12H16N2O2/c1-9-8-14(7-6-13-9)11-5-3-2-4-10(11)12(15)16/h2-5,9,13H,6-8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeySQTRQLXCTGBLHU-VIFPVBQESA-N
XLogP1.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid
CID 45073219
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate
CID 75088513
methyl 2-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072865
methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
CID 45072871
2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
CID 129393692
methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate
CID 117026977

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid (CID 45073200) is 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid is C[C@H]1CN(c2ccccc2C(=O)O)CCN1.
What is the InChIKey of 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The InChIKey is SQTRQLXCTGBLHU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-8-14(7-6-13-9)11-5-3-2-4-10(11)12(15)16/h2-5,9,13H,6-8H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 45073200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).