ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate

C23H37NO3 — CID 1376817

IUPACethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1
InChIInChI=1S/C23H37NO3/c1-8-27-21(26)17-10-9-11-24(15-17)14-16-12-18(22(2,3)4)20(25)19(13-16)23(5,6)7/h12-13,17,25H,8-11,14-15H2,1-7H3/t17-/m1/s1
InChIKeyDBEWWPHYNOKFKC-QGZVFWFLSA-N
MW375.55 g/mol
LogP4.76
Rot. Bonds4

About ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 1376817) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID1376817
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Nameethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1
InChIInChI=1S/C23H37NO3/c1-8-27-21(26)17-10-9-11-24(15-17)14-16-12-18(22(2,3)4)20(25)19(13-16)23(5,6)7/h12-13,17,25H,8-11,14-15H2,1-7H3/t17-/m1/s1
InChIKeyDBEWWPHYNOKFKC-QGZVFWFLSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate
CID 94828161
ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 7444843
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[[2-(methylamino)-4-pyridinyl]methyl]piperidine-3-carboxylate
CID 62470917
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate (CID 1376817) is ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1.
What is the InChIKey of ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is DBEWWPHYNOKFKC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H37NO3/c1-8-27-21(26)17-10-9-11-24(15-17)14-16-12-18(22(2,3)4)20(25)19(13-16)23(5,6)7/h12-13,17,25H,8-11,14-15H2,1-7H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 375.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 1376817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).