1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid

C15H19BrN2O3 — CID 107275457

IUPAC1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc(C(N)=O)c(Br)c2)C1
InChIInChI=1S/C15H19BrN2O3/c1-2-15(14(20)21)6-3-7-18(9-15)10-4-5-11(13(17)19)12(16)8-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,19)(H,20,21)
InChIKeyDXTKAAJARQZOBA-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.63
Rot. Bonds4

About 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid

1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 107275457) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID107275457
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc(C(N)=O)c(Br)c2)C1
InChIInChI=1S/C15H19BrN2O3/c1-2-15(14(20)21)6-3-7-18(9-15)10-4-5-11(13(17)19)12(16)8-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,19)(H,20,21)
InChIKeyDXTKAAJARQZOBA-UHFFFAOYSA-N
XLogP2.63
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136354
1-(2-carbamoyl-4-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136488
1-(4-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165697
3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
CID 63136304
1-(2-carbamoyl-4-pyridinyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147504
1-(4-carbamoyl-3-chlorophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147029
1-(2-cyano-4-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136435
1-(6-cyano-3-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 113320480
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
1-(2-carbamoyl-4-chlorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147105
1-[(2-carbamoylphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137008
3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid
CID 63136353

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid (CID 107275457) is 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2ccc(C(N)=O)c(Br)c2)C1.
What is the InChIKey of 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is DXTKAAJARQZOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-2-15(14(20)21)6-3-7-18(9-15)10-4-5-11(13(17)19)12(16)8-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,19)(H,20,21).
What are the key properties of 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid?
1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 107275457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).