ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate

C20H31NO3 — CID 94828161

IUPACethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cc(C)cc(C(C)(C)C)c2O)C1
InChIInChI=1S/C20H31NO3/c1-6-24-19(23)15-8-7-9-21(12-15)13-16-10-14(2)11-17(18(16)22)20(3,4)5/h10-11,15,22H,6-9,12-13H2,1-5H3/t15-/m0/s1
InChIKeyITPKBYIVRRRUPV-HNNXBMFYSA-N
MW333.47 g/mol
LogP3.77
Rot. Bonds4

About ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 94828161) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID94828161
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nameethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cc(C)cc(C(C)(C)C)c2O)C1
InChIInChI=1S/C20H31NO3/c1-6-24-19(23)15-8-7-9-21(12-15)13-16-10-14(2)11-17(18(16)22)20(3,4)5/h10-11,15,22H,6-9,12-13H2,1-5H3/t15-/m0/s1
InChIKeyITPKBYIVRRRUPV-HNNXBMFYSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.77
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 (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196
ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376817
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
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
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate (CID 94828161) is ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2cc(C)cc(C(C)(C)C)c2O)C1.
What is the InChIKey of ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ITPKBYIVRRRUPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-6-24-19(23)15-8-7-9-21(12-15)13-16-10-14(2)11-17(18(16)22)20(3,4)5/h10-11,15,22H,6-9,12-13H2,1-5H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 94828161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).