methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate

C24H31ClNO4+ — CID 25316885

IUPACmethyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[N+]2(C[C@H](O)COCc3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C24H31ClNO4/c1-29-24(28)21-9-5-19(6-10-21)15-26(13-3-2-4-14-26)16-23(27)18-30-17-20-7-11-22(25)12-8-20/h5-12,23,27H,2-4,13-18H2,1H3/q+1/t23-/m0/s1
InChIKeyGYDYTSXJLRRQGO-QHCPKHFHSA-N
MW432.97 g/mol
LogP4.20
Rot. Bonds9

About methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate

methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate (PubChem CID 25316885) has the molecular formula C24H31ClNO4+ and a molecular weight of 432.97 g/mol. Its IUPAC name is methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate
PubChem CID25316885
Molecular FormulaC24H31ClNO4+
Molecular Weight432.97 g/mol
Exact Mass432.19
IUPAC Namemethyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[N+]2(C[C@H](O)COCc3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C24H31ClNO4/c1-29-24(28)21-9-5-19(6-10-21)15-26(13-3-2-4-14-26)16-23(27)18-30-17-20-7-11-22(25)12-8-20/h5-12,23,27H,2-4,13-18H2,1H3/q+1/t23-/m0/s1
InChIKeyGYDYTSXJLRRQGO-QHCPKHFHSA-N
XLogP4.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate 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

(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 100798861
methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate
CID 25318291
methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate
CID 7721942
1-[(4-chlorophenyl)methoxy]-3-(cyclopentylamino)propan-2-ol
CID 60635580
3-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174960
methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate
CID 142227871
2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-N,N-dimethylpropanamide
CID 61464816
methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
CID 3810253
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
1-(butan-2-ylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol chloride
CID 53313843
N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide
CID 60909199
1-[(4-chlorophenyl)methoxy]-3-(3-propoxypropylamino)propan-2-ol
CID 82942338

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate (CID 25316885) is methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[N+]2(C[C@H](O)COCc3ccc(Cl)cc3)CCCCC2)cc1.
What is the InChIKey of methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate?
The InChIKey is GYDYTSXJLRRQGO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31ClNO4/c1-29-24(28)21-9-5-19(6-10-21)15-26(13-3-2-4-14-26)16-23(27)18-30-17-20-7-11-22(25)12-8-20/h5-12,23,27H,2-4,13-18H2,1H3/q+1/t23-/m0/s1.
What are the key properties of methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate has a molecular weight of 432.97 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 25316885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).