1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid

C13H16BrNO2 — CID 4021400

IUPAC1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c14-11-6-4-10(5-7-11)9-15-8-2-1-3-12(15)13(16)17/h4-7,12H,1-3,8-9H2,(H,16,17)
InChIKeyKMMSVXHSGYXSQY-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.89
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid

1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4021400) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4021400
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c14-11-6-4-10(5-7-11)9-15-8-2-1-3-12(15)13(16)17/h4-7,12H,1-3,8-9H2,(H,16,17)
InChIKeyKMMSVXHSGYXSQY-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041916
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
CID 64563360
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
(2S)-1-[(3-ethyl-4-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 134313054
1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid
CID 82183381

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid (CID 4021400) is 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is KMMSVXHSGYXSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-6-4-10(5-7-11)9-15-8-2-1-3-12(15)13(16)17/h4-7,12H,1-3,8-9H2,(H,16,17).
What are the key properties of 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4021400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).