3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid

C14H17Cl2NO3 — CID 124704526

IUPAC3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2NO3/c15-12-4-3-10(8-13(12)16)20-11-2-1-6-17(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)/t11-/m0/s1
InChIKeyKSEMNTXLFGSUFS-NSHDSACASA-N
MW318.20 g/mol
LogP3.31
Rot. Bonds5

About 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid

3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid (PubChem CID 124704526) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
PubChem CID124704526
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2NO3/c15-12-4-3-10(8-13(12)16)20-11-2-1-6-17(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)/t11-/m0/s1
InChIKeyKSEMNTXLFGSUFS-NSHDSACASA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-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

3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
CID 84755669
3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)piperidin-1-yl]propanoic acid
CID 84755666
3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755674
3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755672
3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
CID 84755635
3-[3-(2-methoxyphenoxy)piperidin-1-yl]propanoic acid
CID 84755639
3-[3-(2-propan-2-ylphenoxy)piperidin-1-yl]propanoic acid
CID 84755647
5-[[3-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 127437910
2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 69347571
[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125135306
3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755657

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid (CID 124704526) is 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid?
The InChIKey is KSEMNTXLFGSUFS-NSHDSACASA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c15-12-4-3-10(8-13(12)16)20-11-2-1-6-17(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)/t11-/m0/s1.
What are the key properties of 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid?
3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 124704526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).