2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid

C14H19FN2O7S — CID 175162780

IUPAC2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid
SMILESCCOC(=O)c1c(F)c(N(C2CCCC2(O)C(=O)O)S(=O)O)cn1C
InChIInChI=1S/C14H19FN2O7S/c1-3-24-12(18)11-10(15)8(7-16(11)2)17(25(22)23)9-5-4-6-14(9,21)13(19)20/h7,9,21H,3-6H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyQKHGMPQMRLFMGS-UHFFFAOYSA-N
MW378.38 g/mol
LogP0.65
Rot. Bonds6

About 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid

2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid (PubChem CID 175162780) has the molecular formula C14H19FN2O7S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid
PubChem CID175162780
Molecular FormulaC14H19FN2O7S
Molecular Weight378.38 g/mol
Exact Mass378.09
IUPAC Name2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid
SMILESCCOC(=O)c1c(F)c(N(C2CCCC2(O)C(=O)O)S(=O)O)cn1C
InChIInChI=1S/C14H19FN2O7S/c1-3-24-12(18)11-10(15)8(7-16(11)2)17(25(22)23)9-5-4-6-14(9,21)13(19)20/h7,9,21H,3-6H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyQKHGMPQMRLFMGS-UHFFFAOYSA-N
XLogP0.65
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid
CID 121409825
ethyl 4-amino-3-hydroxy-1-methylpyrrole-2-carboxylate
CID 54696576
ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate
CID 135359129
ethyl 4-amino-3-ethenyl-1-methylpyrrole-2-carboxylate
CID 146496132
ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 146309317
ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate
CID 175092780
ethyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988452
diethyl 3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxylate
CID 142563798
diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713
ethyl 3-ethenyl-1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 146607723
ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate
CID 69020979
ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate
CID 71216496

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid (CID 175162780) is 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid is CCOC(=O)c1c(F)c(N(C2CCCC2(O)C(=O)O)S(=O)O)cn1C.
What is the InChIKey of 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is QKHGMPQMRLFMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O7S/c1-3-24-12(18)11-10(15)8(7-16(11)2)17(25(22)23)9-5-4-6-14(9,21)13(19)20/h7,9,21H,3-6H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid?
2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 175162780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).