methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate

C14H18FNO2 — CID 117381410

IUPACmethyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CC2CCNCC2)c(F)c1
InChIInChI=1S/C14H18FNO2/c1-18-14(17)12-3-2-11(13(15)9-12)8-10-4-6-16-7-5-10/h2-3,9-10,16H,4-8H2,1H3
InChIKeyJTGQNPXXLSFLRO-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.15
Rot. Bonds3

About methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate

methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate (PubChem CID 117381410) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
PubChem CID117381410
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CC2CCNCC2)c(F)c1
InChIInChI=1S/C14H18FNO2/c1-18-14(17)12-3-2-11(13(15)9-12)8-10-4-6-16-7-5-10/h2-3,9-10,16H,4-8H2,1H3
InChIKeyJTGQNPXXLSFLRO-UHFFFAOYSA-N
XLogP2.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate 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

methyl 2,4-dihydroxy-5-(piperidin-4-ylmethyl)benzoate
CID 117417249
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
methyl 2-hydroxy-3-(piperidin-4-ylmethyl)benzoate
CID 118948751
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386379
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
5-fluoro-2-methoxy-4-(piperidin-4-ylmethyl)phenol
CID 84799660
methyl 2-hydroxy-4-methoxy-5-(piperidin-4-ylmethyl)benzoate
CID 117447967
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
CID 99934590
4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 46172843
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate (CID 117381410) is methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate is COC(=O)c1ccc(CC2CCNCC2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate?
The InChIKey is JTGQNPXXLSFLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-18-14(17)12-3-2-11(13(15)9-12)8-10-4-6-16-7-5-10/h2-3,9-10,16H,4-8H2,1H3.
What are the key properties of methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate?
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate has a molecular weight of 251.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate is sourced from PubChem (CID 117381410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).