3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid

C16H22BrNO3S — CID 124701500

IUPAC3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)CCCc2ccc(Br)s2)C1
InChIInChI=1S/C16H22BrNO3S/c17-14-8-7-13(22-14)4-1-5-15(19)18-10-2-3-12(11-18)6-9-16(20)21/h7-8,12H,1-6,9-11H2,(H,20,21)/t12-/m1/s1
InChIKeyDSVNADLHHUKLEW-GFCCVEGCSA-N
MW388.33 g/mol
LogP3.94
Rot. Bonds7

About 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124701500) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
PubChem CID124701500
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Name3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)CCCc2ccc(Br)s2)C1
InChIInChI=1S/C16H22BrNO3S/c17-14-8-7-13(22-14)4-1-5-15(19)18-10-2-3-12(11-18)6-9-16(20)21/h7-8,12H,1-6,9-11H2,(H,20,21)/t12-/m1/s1
InChIKeyDSVNADLHHUKLEW-GFCCVEGCSA-N
XLogP3.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic 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

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 97338880
[(3R)-1-[4-(5-methylthiophen-2-yl)butanoyl]piperidin-3-yl]methanesulfonamide
CID 96560950
1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one
CID 115277162
3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 124700424
4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119625072
(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683478
(3S)-1-[4-(5-methylthiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 99623166
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081
3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
CID 120689666

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid (CID 124701500) is 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@H]1CCCN(C(=O)CCCc2ccc(Br)s2)C1.
What is the InChIKey of 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is DSVNADLHHUKLEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c17-14-8-7-13(22-14)4-1-5-15(19)18-10-2-3-12(11-18)6-9-16(20)21/h7-8,12H,1-6,9-11H2,(H,20,21)/t12-/m1/s1.
What are the key properties of 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 388.33 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124701500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).