ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate

C14H19BrN2O2 — CID 113222665

IUPACethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cncc(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-2-19-14(18)13-5-3-4-6-17(13)10-11-7-12(15)9-16-8-11/h7-9,13H,2-6,10H2,1H3
InChIKeyNEJWCSDPYSHDHN-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.76
Rot. Bonds4

About ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate

ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate (PubChem CID 113222665) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate
PubChem CID113222665
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nameethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cncc(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-2-19-14(18)13-5-3-4-6-17(13)10-11-7-12(15)9-16-8-11/h7-9,13H,2-6,10H2,1H3
InChIKeyNEJWCSDPYSHDHN-UHFFFAOYSA-N
XLogP2.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidine-2-carboxylate
CID 42851824
1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 104797630
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
ethyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 791469
ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990
ethyl 1-[(6-hydrazinyl-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 62245302
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
[1-[(5-bromo-3-pyridinyl)methyl]piperidin-2-yl]methanamine
CID 115741342
ethyl 1-[(3-carbamoylphenyl)methyl]piperidine-2-carboxylate
CID 115280703
ethyl 1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine-2-carboxylate
CID 115539286

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate (CID 113222665) is ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cncc(Br)c1.
What is the InChIKey of ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate?
The InChIKey is NEJWCSDPYSHDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-2-19-14(18)13-5-3-4-6-17(13)10-11-7-12(15)9-16-8-11/h7-9,13H,2-6,10H2,1H3.
What are the key properties of ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate?
ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate has a molecular weight of 327.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 113222665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).