methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate

C20H25ClN2O4 — CID 123950815

IUPACmethyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(CCNC(=O)OC(C)(C)C)c(Cl)c1-c1cccc(C)c1
InChIInChI=1S/C20H25ClN2O4/c1-13-7-6-8-14(11-13)16-15(18(24)26-5)12-23(17(16)21)10-9-22-19(25)27-20(2,3)4/h6-8,11-12H,9-10H2,1-5H3,(H,22,25)
InChIKeyXEHYOOIWROAZQH-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.43
Rot. Bonds5

About methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate

methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate (PubChem CID 123950815) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate
PubChem CID123950815
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Namemethyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(CCNC(=O)OC(C)(C)C)c(Cl)c1-c1cccc(C)c1
InChIInChI=1S/C20H25ClN2O4/c1-13-7-6-8-14(11-13)16-15(18(24)26-5)12-23(17(16)21)10-9-22-19(25)27-20(2,3)4/h6-8,11-12H,9-10H2,1-5H3,(H,22,25)
InChIKeyXEHYOOIWROAZQH-UHFFFAOYSA-N
XLogP4.43
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

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methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate (CID 123950815) is methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate is COC(=O)c1cn(CCNC(=O)OC(C)(C)C)c(Cl)c1-c1cccc(C)c1.
What is the InChIKey of methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate?
The InChIKey is XEHYOOIWROAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-13-7-6-8-14(11-13)16-15(18(24)26-5)12-23(17(16)21)10-9-22-19(25)27-20(2,3)4/h6-8,11-12H,9-10H2,1-5H3,(H,22,25).
What are the key properties of methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate?
methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 123950815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).