1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C14H17BrN2O3 — CID 122101767

IUPAC1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrN2O3/c1-9-6-10(13(18)19)8-17(7-9)14(20)16-12-4-2-11(15)3-5-12/h2-5,9-10H,6-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyZBQBXOXCTWTYAW-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.02
Rot. Bonds2

About 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122101767) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122101767
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrN2O3/c1-9-6-10(13(18)19)8-17(7-9)14(20)16-12-4-2-11(15)3-5-12/h2-5,9-10H,6-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyZBQBXOXCTWTYAW-UHFFFAOYSA-N
XLogP3.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
5-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 167901294
1-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102019
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
5-methyl-1-[[4-(oxolan-3-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122103192
5-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102780
1-[(6-carbamoyl-3-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102587
5-methyl-1-[[4-(1,3-oxazol-2-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102704
1-[[4-(3-amino-3-oxopropoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102372
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122101767) is 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ZBQBXOXCTWTYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-6-10(13(18)19)8-17(7-9)14(20)16-12-4-2-11(15)3-5-12/h2-5,9-10H,6-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122101767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).