methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate

C24H30ClNO3 — CID 68999316

IUPACmethyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H30ClNO3/c1-28-24(27)6-4-16-26-15-3-2-5-22(26)18-29-23-13-9-20(10-14-23)17-19-7-11-21(25)12-8-19/h7-14,22H,2-6,15-18H2,1H3/t22-/m1/s1
InChIKeyHWYKDCIMKDHUGC-JOCHJYFZSA-N
MW415.96 g/mol
LogP5.12
Rot. Bonds9

About methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate

methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate (PubChem CID 68999316) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate
PubChem CID68999316
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Namemethyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H30ClNO3/c1-28-24(27)6-4-16-26-15-3-2-5-22(26)18-29-23-13-9-20(10-14-23)17-19-7-11-21(25)12-8-19/h7-14,22H,2-6,15-18H2,1H3/t22-/m1/s1
InChIKeyHWYKDCIMKDHUGC-JOCHJYFZSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate 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 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256
methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
CID 69048046
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride
CID 69001034
3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
CID 68998465
4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000130
2-[1-[3-(4-chlorophenoxy)propyl]piperidin-2-yl]ethanol
CID 60690500
methyl 3-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
CID 3054668
hydron;4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;chloride
CID 69000123
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
CID 71738348
methyl 4-[2-(2-oxopropyl)piperidin-1-yl]butanoate
CID 79538399

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate?
The IUPAC name of methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate (CID 68999316) is methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate is COC(=O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate?
The InChIKey is HWYKDCIMKDHUGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-28-24(27)6-4-16-26-15-3-2-5-22(26)18-29-23-13-9-20(10-14-23)17-19-7-11-21(25)12-8-19/h7-14,22H,2-6,15-18H2,1H3/t22-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate?
methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate has a molecular weight of 415.96 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 68999316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).