1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

C16H19BrN2O5 — CID 122091493

IUPAC1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCOC(=O)c1c(Br)ccc(NC(=O)N2CCCC(C(=O)O)C2)c1C
InChIInChI=1S/C16H19BrN2O5/c1-9-12(6-5-11(17)13(9)15(22)24-2)18-16(23)19-7-3-4-10(8-19)14(20)21/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyKBYHNZAOQODFEZ-UHFFFAOYSA-N
MW399.24 g/mol
LogP2.87
Rot. Bonds3

About 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122091493) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122091493
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCOC(=O)c1c(Br)ccc(NC(=O)N2CCCC(C(=O)O)C2)c1C
InChIInChI=1S/C16H19BrN2O5/c1-9-12(6-5-11(17)13(9)15(22)24-2)18-16(23)19-7-3-4-10(8-19)14(20)21/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyKBYHNZAOQODFEZ-UHFFFAOYSA-N
XLogP2.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122091288
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122095072
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
(3R)-1-[(2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120687
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 122091493) is 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid is COC(=O)c1c(Br)ccc(NC(=O)N2CCCC(C(=O)O)C2)c1C.
What is the InChIKey of 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KBYHNZAOQODFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-9-12(6-5-11(17)13(9)15(22)24-2)18-16(23)19-7-3-4-10(8-19)14(20)21/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,23)(H,20,21).
What are the key properties of 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 399.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122091493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).