1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid

C13H17BrN2O3S — CID 106744435

IUPAC1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)NCc1sccc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-8-6-9(12(17)18)2-4-16(8)13(19)15-7-11-10(14)3-5-20-11/h3,5,8-9H,2,4,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyOWIBHGCDYKYZCI-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.91
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid

1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106744435) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106744435
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)NCc1sccc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-8-6-9(12(17)18)2-4-16(8)13(19)15-7-11-10(14)3-5-20-11/h3,5,8-9H,2,4,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyOWIBHGCDYKYZCI-UHFFFAOYSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-Bromothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 24710470
(2R)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 28214792
(2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 28214794
1-(2-Thiophen-2-ylethylcarbamoyl)piperidine-4-carboxylic acid
CID 28513078
1-{[(2-Thienylmethyl)amino]carbonyl}piperidine-4-carboxylic acid
CID 43173693
1-(Thiophen-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 43363873
1-[Methyl(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
CID 43527825
1-(1-Thiophen-2-ylethylcarbamoyl)piperidine-4-carboxylic acid
CID 43534482
1-(1-Thiophen-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43534483
6-[(4-Bromothiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 47303453
Ethyl 1-[(4-bromothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate
CID 52250955
4-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 54984334

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid (CID 106744435) is 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)NCc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is OWIBHGCDYKYZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-8-6-9(12(17)18)2-4-16(8)13(19)15-7-11-10(14)3-5-20-11/h3,5,8-9H,2,4,6-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid?
1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 361.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106744435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).