ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate

C16H22INO4 — CID 7444843

IUPACethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cc(I)c(O)c(OC)c2)C1
InChIInChI=1S/C16H22INO4/c1-3-22-16(20)12-5-4-6-18(10-12)9-11-7-13(17)15(19)14(8-11)21-2/h7-8,12,19H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyOTNQYEDDFJUWEP-LBPRGKRZSA-N
MW419.26 g/mol
LogP2.78
Rot. Bonds5

About ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 7444843) has the molecular formula C16H22INO4 and a molecular weight of 419.26 g/mol. Its IUPAC name is ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID7444843
Molecular FormulaC16H22INO4
Molecular Weight419.26 g/mol
Exact Mass419.06
IUPAC Nameethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cc(I)c(O)c(OC)c2)C1
InChIInChI=1S/C16H22INO4/c1-3-22-16(20)12-5-4-6-18(10-12)9-11-7-13(17)15(19)14(8-11)21-2/h7-8,12,19H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyOTNQYEDDFJUWEP-LBPRGKRZSA-N
XLogP2.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 2846014
ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376817
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
ethyl 1-[[2-(methylamino)-4-pyridinyl]methyl]piperidine-3-carboxylate
CID 62470917

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 7444843) is ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2cc(I)c(O)c(OC)c2)C1.
What is the InChIKey of ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is OTNQYEDDFJUWEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22INO4/c1-3-22-16(20)12-5-4-6-18(10-12)9-11-7-13(17)15(19)14(8-11)21-2/h7-8,12,19H,3-6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 419.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 7444843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).