methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate

C18H27NO4 — CID 7998324

IUPACmethyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
SMILESCC[C@@H]1CCCCN1C[C@H](O)COc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H27NO4/c1-3-15-8-4-5-10-19(15)12-16(20)13-23-17-9-6-7-14(11-17)18(21)22-2/h6-7,9,11,15-16,20H,3-5,8,10,12-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyOXFUKHSHXROZHB-CVEARBPZSA-N
MW321.42 g/mol
LogP2.48
Rot. Bonds7

About methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate

methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate (PubChem CID 7998324) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
PubChem CID7998324
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
SMILESCC[C@@H]1CCCCN1C[C@H](O)COc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H27NO4/c1-3-15-8-4-5-10-19(15)12-16(20)13-23-17-9-6-7-14(11-17)18(21)22-2/h6-7,9,11,15-16,20H,3-5,8,10,12-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyOXFUKHSHXROZHB-CVEARBPZSA-N
XLogP2.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]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

3-[(2-ethylpiperidin-1-yl)methoxy]benzoic acid
CID 22685322
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 42223925
methyl 3-(2-hydroxy-3-imidazolidin-1-ylpropoxy)benzoate
CID 118411220
ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate
CID 87014382
1-(3-methoxyphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 2770246
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318
ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
CID 86880419
methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111333469
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
methyl 3-[3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-hydroxypropoxy]benzoate
CID 17428105
methyl 3-(2-hydroxy-2-phenylethoxy)benzoate
CID 109414098

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate (CID 7998324) is methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate is CC[C@@H]1CCCCN1C[C@H](O)COc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate?
The InChIKey is OXFUKHSHXROZHB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-15-8-4-5-10-19(15)12-16(20)13-23-17-9-6-7-14(11-17)18(21)22-2/h6-7,9,11,15-16,20H,3-5,8,10,12-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate?
methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate has a molecular weight of 321.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 7998324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).