(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

C14H16Br2N2O3 — CID 81120967

IUPAC(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(Br)c(NC(=O)N2CCC[C@H](C(=O)O)C2)c(Br)c1
InChIInChI=1S/C14H16Br2N2O3/c1-8-5-10(15)12(11(16)6-8)17-14(21)18-4-2-3-9(7-18)13(19)20/h5-6,9H,2-4,7H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyKVARFFJSVFLJKV-VIFPVBQESA-N
MW420.10 g/mol
LogP3.85
Rot. Bonds2

About (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 81120967) has the molecular formula C14H16Br2N2O3 and a molecular weight of 420.10 g/mol. Its IUPAC name is (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID81120967
Molecular FormulaC14H16Br2N2O3
Molecular Weight420.10 g/mol
Exact Mass417.95
IUPAC Name(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(Br)c(NC(=O)N2CCC[C@H](C(=O)O)C2)c(Br)c1
InChIInChI=1S/C14H16Br2N2O3/c1-8-5-10(15)12(11(16)6-8)17-14(21)18-4-2-3-9(7-18)13(19)20/h5-6,9H,2-4,7H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyKVARFFJSVFLJKV-VIFPVBQESA-N
XLogP3.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43347865
1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122080157
1-[(2-bromo-6-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 107601918
(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81119479
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314
(3R)-1-[(2,6-dichloro-3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127901
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 81120967) is (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid is Cc1cc(Br)c(NC(=O)N2CCC[C@H](C(=O)O)C2)c(Br)c1.
What is the InChIKey of (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KVARFFJSVFLJKV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16Br2N2O3/c1-8-5-10(15)12(11(16)6-8)17-14(21)18-4-2-3-9(7-18)13(19)20/h5-6,9H,2-4,7H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1.
What are the key properties of (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 420.10 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81120967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).