3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid

C21H24ClNO4 — CID 46888189

IUPAC3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO4/c22-16-4-6-19(7-5-16)27-20-10-8-18(9-11-20)26-15-17-3-1-2-13-23(17)14-12-21(24)25/h4-11,17H,1-3,12-15H2,(H,24,25)/t17-/m0/s1
InChIKeyIHDPRFYDNMAABP-KRWDZBQOSA-N
MW389.88 g/mol
LogP4.84
Rot. Bonds8

About 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid

3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid (PubChem CID 46888189) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid
PubChem CID46888189
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO4/c22-16-4-6-19(7-5-16)27-20-10-8-18(9-11-20)26-15-17-3-1-2-13-23(17)14-12-21(24)25/h4-11,17H,1-3,12-15H2,(H,24,25)/t17-/m0/s1
InChIKeyIHDPRFYDNMAABP-KRWDZBQOSA-N
XLogP4.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid (CID 46888189) is 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is IHDPRFYDNMAABP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClNO4/c22-16-4-6-19(7-5-16)27-20-10-8-18(9-11-20)26-15-17-3-1-2-13-23(17)14-12-21(24)25/h4-11,17H,1-3,12-15H2,(H,24,25)/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid?
3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 389.88 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 46888189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).