methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride

C17H25Cl2N3O4 — CID 119840974

IUPACmethyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CCNC1.Cl.Cl
InChIInChI=1S/C17H23N3O4.2ClH/c1-23-17(22)14-10-13(20-6-8-24-9-7-20)2-3-15(14)19-16(21)12-4-5-18-11-12;;/h2-3,10,12,18H,4-9,11H2,1H3,(H,19,21);2*1H
InChIKeySADRDEVEKYKTPH-UHFFFAOYSA-N
MW406.31 g/mol
LogP1.70
Rot. Bonds4

About methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride

methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride (PubChem CID 119840974) has the molecular formula C17H25Cl2N3O4 and a molecular weight of 406.31 g/mol. Its IUPAC name is methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride
PubChem CID119840974
Molecular FormulaC17H25Cl2N3O4
Molecular Weight406.31 g/mol
Exact Mass405.12
IUPAC Namemethyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CCNC1.Cl.Cl
InChIInChI=1S/C17H23N3O4.2ClH/c1-23-17(22)14-10-13(20-6-8-24-9-7-20)2-3-15(14)19-16(21)12-4-5-18-11-12;;/h2-3,10,12,18H,4-9,11H2,1H3,(H,19,21);2*1H
InChIKeySADRDEVEKYKTPH-UHFFFAOYSA-N
XLogP1.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride?
The IUPAC name of methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride (CID 119840974) is methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride.
What is the SMILES notation for methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride?
The canonical SMILES for methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride is COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CCNC1.Cl.Cl.
What is the InChIKey of methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride?
The InChIKey is SADRDEVEKYKTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4.2ClH/c1-23-17(22)14-10-13(20-6-8-24-9-7-20)2-3-15(14)19-16(21)12-4-5-18-11-12;;/h2-3,10,12,18H,4-9,11H2,1H3,(H,19,21);2*1H.
What are the key properties of methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride?
methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride has a molecular weight of 406.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride is sourced from PubChem (CID 119840974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).