methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate

C23H26Cl2N2O6 — CID 10141592

IUPACmethyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H26Cl2N2O6/c1-31-22(29)11-26-23(30)18-4-2-3-5-21(18)32-14-15(28)12-27-9-8-17(13-27)33-16-6-7-19(24)20(25)10-16/h2-7,10,15,17,28H,8-9,11-14H2,1H3,(H,26,30)
InChIKeyKCCQNRMPLZQBNY-UHFFFAOYSA-N
MW497.38 g/mol
LogP2.79
Rot. Bonds10

About methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate

methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate (PubChem CID 10141592) has the molecular formula C23H26Cl2N2O6 and a molecular weight of 497.38 g/mol. Its IUPAC name is methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
PubChem CID10141592
Molecular FormulaC23H26Cl2N2O6
Molecular Weight497.38 g/mol
Exact Mass496.12
IUPAC Namemethyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H26Cl2N2O6/c1-31-22(29)11-26-23(30)18-4-2-3-5-21(18)32-14-15(28)12-27-9-8-17(13-27)33-16-6-7-19(24)20(25)10-16/h2-7,10,15,17,28H,8-9,11-14H2,1H3,(H,26,30)
InChIKeyKCCQNRMPLZQBNY-UHFFFAOYSA-N
XLogP2.79
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
CID 10206693
[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid
CID 171923670
1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041982
N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanamide
CID 10183468
1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride
CID 70139999
1-[7-[3-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
CID 10277288
N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide
CID 91321425
methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 10135790
2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 154072204
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 10294850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate (CID 10141592) is methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate?
The InChIKey is KCCQNRMPLZQBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O6/c1-31-22(29)11-26-23(30)18-4-2-3-5-21(18)32-14-15(28)12-27-9-8-17(13-27)33-16-6-7-19(24)20(25)10-16/h2-7,10,15,17,28H,8-9,11-14H2,1H3,(H,26,30).
What are the key properties of methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate?
methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate has a molecular weight of 497.38 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate is sourced from PubChem (CID 10141592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).