3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid

C16H22ClNO3 — CID 106818963

IUPAC3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1ccc(CN2CCC(OCCC(=O)O)CC2)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-12-2-3-13(10-15(12)17)11-18-7-4-14(5-8-18)21-9-6-16(19)20/h2-3,10,14H,4-9,11H2,1H3,(H,19,20)
InChIKeyVIMXKJAYMWKEQX-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.10
Rot. Bonds6

About 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 106818963) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID106818963
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1ccc(CN2CCC(OCCC(=O)O)CC2)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-12-2-3-13(10-15(12)17)11-18-7-4-14(5-8-18)21-9-6-16(19)20/h2-3,10,14H,4-9,11H2,1H3,(H,19,20)
InChIKeyVIMXKJAYMWKEQX-UHFFFAOYSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903233
3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 83233579
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65479275
3-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065674
3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 114489078
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469
3-[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 66157692
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065820
3-(1-benzylpiperidin-4-yl)oxypropanamide
CID 2779233
3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63905513
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]oxyacetic acid
CID 65065662
2-[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82696145

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid (CID 106818963) is 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid is Cc1ccc(CN2CCC(OCCC(=O)O)CC2)cc1Cl.
What is the InChIKey of 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is VIMXKJAYMWKEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12-2-3-13(10-15(12)17)11-18-7-4-14(5-8-18)21-9-6-16(19)20/h2-3,10,14H,4-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 106818963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).