1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C16H22BrNO4 — CID 122040420

IUPAC1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1c(Br)cc(CN2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C16H22BrNO4/c1-3-22-15-12(17)8-11(9-14(15)21-2)10-18-7-5-4-6-13(18)16(19)20/h8-9,13H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyQXRGCXAANWVKAF-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.30
Rot. Bonds6

About 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 122040420) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID122040420
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1c(Br)cc(CN2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C16H22BrNO4/c1-3-22-15-12(17)8-11(9-14(15)21-2)10-18-7-5-4-6-13(18)16(19)20/h8-9,13H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyQXRGCXAANWVKAF-UHFFFAOYSA-N
XLogP3.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036622
1-[(4-methoxynaphthalen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040364
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041009
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 22878862
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 122040420) is 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1c(Br)cc(CN2CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is QXRGCXAANWVKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-3-22-15-12(17)8-11(9-14(15)21-2)10-18-7-5-4-6-13(18)16(19)20/h8-9,13H,3-7,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 372.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 122040420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).