4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid

C14H20N2O4 — CID 138039616

IUPAC4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C[C@H](O)CO)CC2)cc1
InChIInChI=1S/C14H20N2O4/c17-10-13(18)9-15-5-7-16(8-6-15)12-3-1-11(2-4-12)14(19)20/h1-4,13,17-18H,5-10H2,(H,19,20)/t13-/m0/s1
InChIKeyZRQKHLBKWYJSMW-ZDUSSCGKSA-N
MW280.32 g/mol
LogP-0.14
Rot. Bonds5

About 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid

4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid (PubChem CID 138039616) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
PubChem CID138039616
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C[C@H](O)CO)CC2)cc1
InChIInChI=1S/C14H20N2O4/c17-10-13(18)9-15-5-7-16(8-6-15)12-3-1-11(2-4-12)14(19)20/h1-4,13,17-18H,5-10H2,(H,19,20)/t13-/m0/s1
InChIKeyZRQKHLBKWYJSMW-ZDUSSCGKSA-N
XLogP-0.14
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061
3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol
CID 23103836
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide
CID 166389998
4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
CID 175746018
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
1-[4-(4-aminophenyl)piperazin-1-yl]-3-fluoropropan-2-ol
CID 67169964
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid
CID 66975271
4-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]benzamide
CID 86969635
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid (CID 138039616) is 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C[C@H](O)CO)CC2)cc1.
What is the InChIKey of 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid?
The InChIKey is ZRQKHLBKWYJSMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-10-13(18)9-15-5-7-16(8-6-15)12-3-1-11(2-4-12)14(19)20/h1-4,13,17-18H,5-10H2,(H,19,20)/t13-/m0/s1.
What are the key properties of 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid?
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 138039616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).