methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C17H18F2N2O4 — CID 168562747

IUPACmethyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(C3CC3(F)F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H18F2N2O4/c1-25-16(24)12-9-21(5-6-22)15(23)14(12)20-11-4-2-3-10(7-11)13-8-17(13,18)19/h2-4,7,13,20,22H,5-6,8-9H2,1H3
InChIKeyDNPPDMFLWGFMJG-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.48
Rot. Bonds6

About methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562747) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562747
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Namemethyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(C3CC3(F)F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H18F2N2O4/c1-25-16(24)12-9-21(5-6-22)15(23)14(12)20-11-4-2-3-10(7-11)13-8-17(13,18)19/h2-4,7,13,20,22H,5-6,8-9H2,1H3
InChIKeyDNPPDMFLWGFMJG-UHFFFAOYSA-N
XLogP1.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid
CID 168564921
methyl 1-(2-hydroxyethyl)-4-[3-(3-methoxy-3-oxopropyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561848
methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
CID 168563127
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168565201
methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562360
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561168
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562747) is methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(C3CC3(F)F)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is DNPPDMFLWGFMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-25-16(24)12-9-21(5-6-22)15(23)14(12)20-11-4-2-3-10(7-11)13-8-17(13,18)19/h2-4,7,13,20,22H,5-6,8-9H2,1H3.
What are the key properties of methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).