1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid

C15H19BrClNO2 — CID 66155501

IUPAC1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C15H19BrClNO2/c1-2-15(14(19)20)6-3-7-18(10-15)9-11-8-12(17)4-5-13(11)16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,20)
InChIKeyRCFSRLYGFKYUGV-UHFFFAOYSA-N
MW360.68 g/mol
LogP4.18
Rot. Bonds4

About 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid

1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 66155501) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID66155501
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Name1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C15H19BrClNO2/c1-2-15(14(19)20)6-3-7-18(10-15)9-11-8-12(17)4-5-13(11)16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,20)
InChIKeyRCFSRLYGFKYUGV-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137125
1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140602
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840
(3S)-1-[(2-bromo-5-chlorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129484510
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114866947
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 102877482
3-ethyl-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65069026
1-[(2-carbamoylphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137008
1-[2-(3-chlorophenoxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137041
1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 106865244
3-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 115991110

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid (CID 66155501) is 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(Cc2cc(Cl)ccc2Br)C1.
What is the InChIKey of 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is RCFSRLYGFKYUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c1-2-15(14(19)20)6-3-7-18(10-15)9-11-8-12(17)4-5-13(11)16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid?
1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 360.68 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 66155501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).