1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid

C14H17BrN2O4 — CID 82861069

IUPAC1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(NC(=O)N2CCCC(C(=O)O)C2)ccc1Br
InChIInChI=1S/C14H17BrN2O4/c1-21-12-7-10(4-5-11(12)15)16-14(20)17-6-2-3-9(8-17)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyRGJIWKUNXBVTQJ-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.79
Rot. Bonds3

About 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 82861069) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID82861069
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(NC(=O)N2CCCC(C(=O)O)C2)ccc1Br
InChIInChI=1S/C14H17BrN2O4/c1-21-12-7-10(4-5-11(12)15)16-14(20)17-6-2-3-9(8-17)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyRGJIWKUNXBVTQJ-UHFFFAOYSA-N
XLogP2.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82859934
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
1-[(3-bromo-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82860741
1-[[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122085287
1-[(3,4-dipropoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122074194
1-[(4-methyl-3-propan-2-yloxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122091780
(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530937
(3R)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530938
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
1-[(2-methyl-4-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 122088415
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 82861069) is 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid is COc1cc(NC(=O)N2CCCC(C(=O)O)C2)ccc1Br.
What is the InChIKey of 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is RGJIWKUNXBVTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-21-12-7-10(4-5-11(12)15)16-14(20)17-6-2-3-9(8-17)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82861069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).