ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate

C23H37NO3 — CID 1376196

IUPACethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C1
InChIInChI=1S/C23H37NO3/c1-8-27-21(26)16-10-9-11-24(14-16)15-17-12-18(22(2,3)4)13-19(20(17)25)23(5,6)7/h12-13,16,25H,8-11,14-15H2,1-7H3/t16-/m1/s1
InChIKeyKKQJGFBCASOIAI-MRXNPFEDSA-N
MW375.55 g/mol
LogP4.76
Rot. Bonds4

About ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 1376196) 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-2-hydroxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID1376196
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Nameethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C1
InChIInChI=1S/C23H37NO3/c1-8-27-21(26)16-10-9-11-24(14-16)15-17-12-18(22(2,3)4)13-19(20(17)25)23(5,6)7/h12-13,16,25H,8-11,14-15H2,1-7H3/t16-/m1/s1
InChIKeyKKQJGFBCASOIAI-MRXNPFEDSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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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-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376817
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]morpholine-2-carboxamide
CID 47088134
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate (CID 1376196) is ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C1.
What is the InChIKey of ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is KKQJGFBCASOIAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H37NO3/c1-8-27-21(26)16-10-9-11-24(14-16)15-17-12-18(22(2,3)4)13-19(20(17)25)23(5,6)7/h12-13,16,25H,8-11,14-15H2,1-7H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3,5-ditert-butyl-2-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-2-hydroxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 1376196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).