2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid

C17H25N3O3 — CID 56711504

IUPAC2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCN1CCN([C@H]2CN(Cc3ccccc3C(=O)O)C[C@@H]2O)CC1
InChIInChI=1S/C17H25N3O3/c1-18-6-8-20(9-7-18)15-11-19(12-16(15)21)10-13-4-2-3-5-14(13)17(22)23/h2-5,15-16,21H,6-12H2,1H3,(H,22,23)/t15-,16-/m0/s1
InChIKeyRMAFBCTXNSXYJS-HOTGVXAUSA-N
MW319.40 g/mol
LogP0.18
Rot. Bonds4

About 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid

2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 56711504) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID56711504
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCN1CCN([C@H]2CN(Cc3ccccc3C(=O)O)C[C@@H]2O)CC1
InChIInChI=1S/C17H25N3O3/c1-18-6-8-20(9-7-18)15-11-19(12-16(15)21)10-13-4-2-3-5-14(13)17(22)23/h2-5,15-16,21H,6-12H2,1H3,(H,22,23)/t15-,16-/m0/s1
InChIKeyRMAFBCTXNSXYJS-HOTGVXAUSA-N
XLogP0.18
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]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

2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 72837100
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 133113566
2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
CID 110159546
2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid
CID 84795975
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134709981
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
CID 163832011
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
CID 81199224
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129458176
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 133127360
[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110108383

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid (CID 56711504) is 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid is CN1CCN([C@H]2CN(Cc3ccccc3C(=O)O)C[C@@H]2O)CC1.
What is the InChIKey of 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is RMAFBCTXNSXYJS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-18-6-8-20(9-7-18)15-11-19(12-16(15)21)10-13-4-2-3-5-14(13)17(22)23/h2-5,15-16,21H,6-12H2,1H3,(H,22,23)/t15-,16-/m0/s1.
What are the key properties of 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid?
2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 56711504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).