3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid

C15H20ClNO3S — CID 97338880

IUPAC3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)CCc2ccc(Cl)s2)C1
InChIInChI=1S/C15H20ClNO3S/c16-13-6-4-12(21-13)5-7-14(18)17-9-1-2-11(10-17)3-8-15(19)20/h4,6,11H,1-3,5,7-10H2,(H,19,20)/t11-/m0/s1
InChIKeyQONAVGDUNYAXAW-NSHDSACASA-N
MW329.85 g/mol
LogP3.44
Rot. Bonds6

About 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 97338880) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID97338880
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)CCc2ccc(Cl)s2)C1
InChIInChI=1S/C15H20ClNO3S/c16-13-6-4-12(21-13)5-7-14(18)17-9-1-2-11(10-17)3-8-15(19)20/h4,6,11H,1-3,5,7-10H2,(H,19,20)/t11-/m0/s1
InChIKeyQONAVGDUNYAXAW-NSHDSACASA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 124701500
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CID 60559847
3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636396
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
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
3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 124700424
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 166390652
3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid
CID 94547371
3-[(3S)-1-[3-(4-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415349
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-[(3R)-1-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-3-yl]propanoic acid
CID 124701703

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid (CID 97338880) is 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)CCc2ccc(Cl)s2)C1.
What is the InChIKey of 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is QONAVGDUNYAXAW-NSHDSACASA-N. The full InChI is InChI=1S/C15H20ClNO3S/c16-13-6-4-12(21-13)5-7-14(18)17-9-1-2-11(10-17)3-8-15(19)20/h4,6,11H,1-3,5,7-10H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 97338880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).