methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate

C18H19ClN2O4 — CID 540829

IUPACmethyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(N2CCOCC2)c(-c2ccc(Cl)cc2)cn1C(C)=O
InChIInChI=1S/C18H19ClN2O4/c1-12(22)21-11-15(13-3-5-14(19)6-4-13)16(17(21)18(23)24-2)20-7-9-25-10-8-20/h3-6,11H,7-10H2,1-2H3
InChIKeySXAMFAXIDDKQSQ-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.09
Rot. Bonds3

About methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate

methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate (PubChem CID 540829) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate
PubChem CID540829
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Namemethyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(N2CCOCC2)c(-c2ccc(Cl)cc2)cn1C(C)=O
InChIInChI=1S/C18H19ClN2O4/c1-12(22)21-11-15(13-3-5-14(19)6-4-13)16(17(21)18(23)24-2)20-7-9-25-10-8-20/h3-6,11H,7-10H2,1-2H3
InChIKeySXAMFAXIDDKQSQ-UHFFFAOYSA-N
XLogP3.09
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate (CID 540829) is methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(N2CCOCC2)c(-c2ccc(Cl)cc2)cn1C(C)=O.
What is the InChIKey of methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate?
The InChIKey is SXAMFAXIDDKQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-12(22)21-11-15(13-3-5-14(19)6-4-13)16(17(21)18(23)24-2)20-7-9-25-10-8-20/h3-6,11H,7-10H2,1-2H3.
What are the key properties of methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate?
methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate has a molecular weight of 362.81 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-4-(4-chlorophenyl)-3-morpholin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 540829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).