(2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid

C14H18BrNO3S — CID 66262844

IUPAC(2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C14H18BrNO3S/c15-12-8-7-10(20-12)4-3-6-13(17)16-9-2-1-5-11(16)14(18)19/h7-8,11H,1-6,9H2,(H,18,19)/t11-/m0/s1
InChIKeyYNYVFLXGROCKDL-NSHDSACASA-N
MW360.27 g/mol
LogP3.30
Rot. Bonds5

About (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid

(2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid (PubChem CID 66262844) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid
PubChem CID66262844
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name(2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C14H18BrNO3S/c15-12-8-7-10(20-12)4-3-6-13(17)16-9-2-1-5-11(16)14(18)19/h7-8,11H,1-6,9H2,(H,18,19)/t11-/m0/s1
InChIKeyYNYVFLXGROCKDL-NSHDSACASA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid (CID 66262844) is (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)CCCc1ccc(Br)s1.
What is the InChIKey of (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid?
The InChIKey is YNYVFLXGROCKDL-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrNO3S/c15-12-8-7-10(20-12)4-3-6-13(17)16-9-2-1-5-11(16)14(18)19/h7-8,11H,1-6,9H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid?
(2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid has a molecular weight of 360.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66262844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).