3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid

C15H19ClFNO3 — CID 114489078

IUPAC3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C15H19ClFNO3/c16-13-3-1-2-11(15(13)17)10-18-7-4-12(5-8-18)21-9-6-14(19)20/h1-3,12H,4-10H2,(H,19,20)
InChIKeyQHASYNNMQKANHA-UHFFFAOYSA-N
MW315.77 g/mol
LogP2.93
Rot. Bonds6

About 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 114489078) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID114489078
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C15H19ClFNO3/c16-13-3-1-2-11(15(13)17)10-18-7-4-12(5-8-18)21-9-6-14(19)20/h1-3,12H,4-10H2,(H,19,20)
InChIKeyQHASYNNMQKANHA-UHFFFAOYSA-N
XLogP2.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 52.93
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-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63905518
3-[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 66157692
3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903980
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 106818963
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-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 83233579
1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 102859725
3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]oxypropanoic acid
CID 63904751
3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65066006
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065820

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid (CID 114489078) is 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(Cc2cccc(Cl)c2F)CC1.
What is the InChIKey of 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is QHASYNNMQKANHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c16-13-3-1-2-11(15(13)17)10-18-7-4-12(5-8-18)21-9-6-14(19)20/h1-3,12H,4-10H2,(H,19,20).
What are the key properties of 3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 315.77 g/mol, XLogP of 2.93, 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-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 114489078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).