(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid

C13H17BrN2O3S — CID 81120312

IUPAC(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-15(7-11-5-10(14)8-20-11)13(19)16-4-2-3-9(6-16)12(17)18/h5,8-9H,2-4,6-7H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyIXDCNKPINLLXLT-SECBINFHSA-N
MW361.26 g/mol
LogP2.86
Rot. Bonds3

About (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid

(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 81120312) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID81120312
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-15(7-11-5-10(14)8-20-11)13(19)16-4-2-3-9(6-16)12(17)18/h5,8-9H,2-4,6-7H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyIXDCNKPINLLXLT-SECBINFHSA-N
XLogP2.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylpiperidine-1-carboxamide
CID 79160058
1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905113
(3R)-1-[furan-3-ylmethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120132
(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81117692
1-[(2-chlorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 61416776
(3R)-1-[3-(dimethylamino)propyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120822
(3S)-1-[cyclobutylmethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126254
1-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 79385471
1-[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 105419749
3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63782030
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide
CID 115150459
N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
CID 79152022

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid (CID 81120312) is (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid is CN(Cc1cc(Br)cs1)C(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is IXDCNKPINLLXLT-SECBINFHSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-15(7-11-5-10(14)8-20-11)13(19)16-4-2-3-9(6-16)12(17)18/h5,8-9H,2-4,6-7H2,1H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid?
(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 361.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81120312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).