4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid

C15H22N2O2 — CID 45073220

IUPAC4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
SMILESCC(C)[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1
InChIInChI=1S/C15H22N2O2/c1-11(2)14-10-17(8-7-16-14)9-12-3-5-13(6-4-12)15(18)19/h3-6,11,14,16H,7-10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyUGTAVXZTEOBTSV-AWEZNQCLSA-N
MW262.35 g/mol
LogP1.81
Rot. Bonds4

About 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid

4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 45073220) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
PubChem CID45073220
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
SMILESCC(C)[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1
InChIInChI=1S/C15H22N2O2/c1-11(2)14-10-17(8-7-16-14)9-12-3-5-13(6-4-12)15(18)19/h3-6,11,14,16H,7-10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyUGTAVXZTEOBTSV-AWEZNQCLSA-N
XLogP1.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Gsk-2879552
CID 66571643
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4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
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4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854301
4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
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4-[[(4-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid (CID 45073220) is 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid is CC(C)[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1.
What is the InChIKey of 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is UGTAVXZTEOBTSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)14-10-17(8-7-16-14)9-12-3-5-13(6-4-12)15(18)19/h3-6,11,14,16H,7-10H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid?
4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 45073220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).