tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate

C19H27Cl2NO3 — CID 122699768

IUPACtert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CC(c1cc(Cl)cc(Cl)c1)N1CCC(CO)CC1
InChIInChI=1S/C19H27Cl2NO3/c1-19(2,3)25-18(24)11-17(14-8-15(20)10-16(21)9-14)22-6-4-13(12-23)5-7-22/h8-10,13,17,23H,4-7,11-12H2,1-3H3
InChIKeyAGQYZVABTHPJSV-UHFFFAOYSA-N
MW388.34 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate

tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate (PubChem CID 122699768) has the molecular formula C19H27Cl2NO3 and a molecular weight of 388.34 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
PubChem CID122699768
Molecular FormulaC19H27Cl2NO3
Molecular Weight388.34 g/mol
Exact Mass387.14
IUPAC Nametert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CC(c1cc(Cl)cc(Cl)c1)N1CCC(CO)CC1
InChIInChI=1S/C19H27Cl2NO3/c1-19(2,3)25-18(24)11-17(14-8-15(20)10-16(21)9-14)22-6-4-13(12-23)5-7-22/h8-10,13,17,23H,4-7,11-12H2,1-3H3
InChIKeyAGQYZVABTHPJSV-UHFFFAOYSA-N
XLogP4.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110563
tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate
CID 167541486
3-(3,5-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526353
tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 112692616
2-(3,5-dichloro-2-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol
CID 145194296
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 115643028
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
(2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
CID 97204833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate (CID 122699768) is tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate is CC(C)(C)OC(=O)CC(c1cc(Cl)cc(Cl)c1)N1CCC(CO)CC1.
What is the InChIKey of tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate?
The InChIKey is AGQYZVABTHPJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO3/c1-19(2,3)25-18(24)11-17(14-8-15(20)10-16(21)9-14)22-6-4-13(12-23)5-7-22/h8-10,13,17,23H,4-7,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate?
tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate has a molecular weight of 388.34 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dichlorophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 122699768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).