2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid

C24H28Cl2N2O4 — CID 71462102

IUPAC2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCO[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C24H28Cl2N2O4/c25-21-7-6-19(14-22(21)26)32-18-8-10-27(11-9-18)15-20-16-28(12-13-31-20)23(24(29)30)17-4-2-1-3-5-17/h1-7,14,18,20,23H,8-13,15-16H2,(H,29,30)/t20-,23?/m0/s1
InChIKeyDCPIUFZZSDRFTC-AJZOCDQUSA-N
MW479.40 g/mol
LogP4.36
Rot. Bonds7

About 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid

2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid (PubChem CID 71462102) has the molecular formula C24H28Cl2N2O4 and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid
PubChem CID71462102
Molecular FormulaC24H28Cl2N2O4
Molecular Weight479.40 g/mol
Exact Mass478.14
IUPAC Name2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCO[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C24H28Cl2N2O4/c25-21-7-6-19(14-22(21)26)32-18-8-10-27(11-9-18)15-20-16-28(12-13-31-20)23(24(29)30)17-4-2-1-3-5-17/h1-7,14,18,20,23H,8-13,15-16H2,(H,29,30)/t20-,23?/m0/s1
InChIKeyDCPIUFZZSDRFTC-AJZOCDQUSA-N
XLogP4.36
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid?
The IUPAC name of 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid (CID 71462102) is 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCO[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid?
The InChIKey is DCPIUFZZSDRFTC-AJZOCDQUSA-N. The full InChI is InChI=1S/C24H28Cl2N2O4/c25-21-7-6-19(14-22(21)26)32-18-8-10-27(11-9-18)15-20-16-28(12-13-31-20)23(24(29)30)17-4-2-1-3-5-17/h1-7,14,18,20,23H,8-13,15-16H2,(H,29,30)/t20-,23?/m0/s1.
What are the key properties of 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid?
2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid has a molecular weight of 479.40 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid is sourced from PubChem (CID 71462102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).