tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane

C18H29NO3 — CID 156645380

IUPACtert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
SMILESCC.CC(C)(C)OC(=O)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C16H23NO3.C2H6/c1-16(2,3)20-15(19)12-4-6-13(7-5-12)17-10-8-14(18)9-11-17;1-2/h4-7,14,18H,8-11H2,1-3H3;1-2H3
InChIKeyMCRTYCCVONIPRB-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane

tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane (PubChem CID 156645380) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
PubChem CID156645380
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
SMILESCC.CC(C)(C)OC(=O)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C16H23NO3.C2H6/c1-16(2,3)20-15(19)12-4-6-13(7-5-12)17-10-8-14(18)9-11-17;1-2/h4-7,14,18H,8-11H2,1-3H3;1-2H3
InChIKeyMCRTYCCVONIPRB-UHFFFAOYSA-N
XLogP3.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
CID 140640776
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate
CID 68604307
tert-butyl 1-(4-hydroxyphenyl)piperidine-4-carboxylate
CID 69482474
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate
CID 175124591
1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-ol
CID 70845344
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane?
The IUPAC name of tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane (CID 156645380) is tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane.
What is the SMILES notation for tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane?
The canonical SMILES for tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane is CC.CC(C)(C)OC(=O)c1ccc(N2CCC(O)CC2)cc1.
What is the InChIKey of tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane?
The InChIKey is MCRTYCCVONIPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.C2H6/c1-16(2,3)20-15(19)12-4-6-13(7-5-12)17-10-8-14(18)9-11-17;1-2/h4-7,14,18H,8-11H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane?
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane has a molecular weight of 307.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane is sourced from PubChem (CID 156645380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).