1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid

C12H15BrN2O3 — CID 104595477

IUPAC1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C12H15BrN2O3/c1-12(11(17)18)4-2-3-5-15(12)10(16)9-6-8(13)7-14-9/h6-7,14H,2-5H2,1H3,(H,17,18)
InChIKeyWZOXVOLLWWYLBG-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.25
Rot. Bonds2

About 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid

1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595477) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595477
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C12H15BrN2O3/c1-12(11(17)18)4-2-3-5-15(12)10(16)9-6-8(13)7-14-9/h6-7,14H,2-5H2,1H3,(H,17,18)
InChIKeyWZOXVOLLWWYLBG-UHFFFAOYSA-N
XLogP2.25
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1H-indole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595380
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595385
(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66242940
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595142
1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115368656
1-(1H-indole-7-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594600
1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115297368
1-(1-ethylpyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594637
2-methyl-1-(piperazine-1-carbonyl)piperidine-2-carboxylic acid
CID 104597977
1-[(4-bromophenyl)methylcarbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597873
1-(2-methoxy-5-methylbenzoyl)-2-methylpiperidine-2-carboxylic acid
CID 104595293

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid (CID 104595477) is 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is WZOXVOLLWWYLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(11(17)18)4-2-3-5-15(12)10(16)9-6-8(13)7-14-9/h6-7,14H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid?
1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 315.17 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).