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

C14H17BrClNO2 — CID 114077323

IUPAC1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2cc(Br)ccc2Cl)C1
InChIInChI=1S/C14H17BrClNO2/c1-14(13(18)19)5-2-6-17(9-14)8-10-7-11(15)3-4-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyGCBREEWAMFHNLZ-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.79
Rot. Bonds3

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

1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 114077323) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID114077323
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2cc(Br)ccc2Cl)C1
InChIInChI=1S/C14H17BrClNO2/c1-14(13(18)19)5-2-6-17(9-14)8-10-7-11(15)3-4-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyGCBREEWAMFHNLZ-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
1-[(5-bromo-2-chlorophenyl)methyl]azetidine
CID 126992141
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136232
1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
1-[(3,5-dichloro-2-pyridinyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 167872013
1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137235
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
3-methyl-1-(1,2-oxazol-5-ylmethyl)piperidine-3-carboxylic acid
CID 63137246

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid (CID 114077323) is 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(Cc2cc(Br)ccc2Cl)C1.
What is the InChIKey of 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is GCBREEWAMFHNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-14(13(18)19)5-2-6-17(9-14)8-10-7-11(15)3-4-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 346.65 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 114077323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).