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4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid

C21H22Cl2N2O5 — CID 68964587

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C21H22Cl2N2O5/c22-18-6-1-14(9-19(18)23)11-25-7-8-29-17(12-25)10-24-20(26)13-30-16-4-2-15(3-5-16)21(27)28/h1-6,9,17H,7-8,10-13H2,(H,24,26)(H,27,28)/t17-/m0/s1
InChIKeyOZZNNLOWJOMFKJ-KRWDZBQOSA-N
MW453.32 g/mol
LogP3.09
Rot. Bonds8

About 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid

4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid (PubChem CID 68964587) has the molecular formula C21H22Cl2N2O5 and a molecular weight of 453.32 g/mol. Its IUPAC name is 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid
PubChem CID68964587
Molecular FormulaC21H22Cl2N2O5
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Name4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C21H22Cl2N2O5/c22-18-6-1-14(9-19(18)23)11-25-7-8-29-17(12-25)10-24-20(26)13-30-16-4-2-15(3-5-16)21(27)28/h1-6,9,17H,7-8,10-13H2,(H,24,26)(H,27,28)/t17-/m0/s1
InChIKeyOZZNNLOWJOMFKJ-KRWDZBQOSA-N
XLogP3.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid (CID 68964587) is 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid is O=C(COc1ccc(C(=O)O)cc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid?
The InChIKey is OZZNNLOWJOMFKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5/c22-18-6-1-14(9-19(18)23)11-25-7-8-29-17(12-25)10-24-20(26)13-30-16-4-2-15(3-5-16)21(27)28/h1-6,9,17H,7-8,10-13H2,(H,24,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid?
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid has a molecular weight of 453.32 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 68964587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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