methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

C21H34N2O4 — CID 45180510

IUPACmethyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2cccc(CNC(C)(C)C)c2)CC1
InChIInChI=1S/C21H34N2O4/c1-21(2,3)22-13-16-6-5-7-19(12-16)27-15-18(24)14-23-10-8-17(9-11-23)20(25)26-4/h5-7,12,17-18,22,24H,8-11,13-15H2,1-4H3
InChIKeyORTGMSGNGZTBBZ-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.20
Rot. Bonds8

About methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate

methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (PubChem CID 45180510) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
PubChem CID45180510
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Namemethyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2cccc(CNC(C)(C)C)c2)CC1
InChIInChI=1S/C21H34N2O4/c1-21(2,3)22-13-16-6-5-7-19(12-16)27-15-18(24)14-23-10-8-17(9-11-23)20(25)26-4/h5-7,12,17-18,22,24H,8-11,13-15H2,1-4H3
InChIKeyORTGMSGNGZTBBZ-UHFFFAOYSA-N
XLogP2.20
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42531548
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45252161
methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42515644
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45235231
4-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]cyclohexan-1-ol
CID 45188341
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate (CID 45180510) is methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(O)COc2cccc(CNC(C)(C)C)c2)CC1.
What is the InChIKey of methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
The InChIKey is ORTGMSGNGZTBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-21(2,3)22-13-16-6-5-7-19(12-16)27-15-18(24)14-23-10-8-17(9-11-23)20(25)26-4/h5-7,12,17-18,22,24H,8-11,13-15H2,1-4H3.
What are the key properties of methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate?
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 45180510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).