ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate

C15H19Cl2NO3 — CID 2845776

IUPACethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H19Cl2NO3/c1-2-21-15(20)13-5-3-4-6-18(13)9-10-7-11(16)8-12(17)14(10)19/h7-8,13,19H,2-6,9H2,1H3
InChIKeyRBIRNMUNSJIRKD-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.62
Rot. Bonds4

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

ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate (PubChem CID 2845776) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate
PubChem CID2845776
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Nameethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H19Cl2NO3/c1-2-21-15(20)13-5-3-4-6-18(13)9-10-7-11(16)8-12(17)14(10)19/h7-8,13,19H,2-6,9H2,1H3
InChIKeyRBIRNMUNSJIRKD-UHFFFAOYSA-N
XLogP3.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.62
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 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol
CID 101475533
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4675530
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate
CID 115538699
ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate (CID 2845776) is ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate?
The InChIKey is RBIRNMUNSJIRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-2-21-15(20)13-5-3-4-6-18(13)9-10-7-11(16)8-12(17)14(10)19/h7-8,13,19H,2-6,9H2,1H3.
What are the key properties of ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate?
ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate has a molecular weight of 332.23 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 2845776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).