4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

C19H23FN2O5 — CID 120542007

IUPAC4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(N2CC(C(=O)NCC3(C(=O)O)CCOCC3)CC2=O)ccc1F
InChIInChI=1S/C19H23FN2O5/c1-12-8-14(2-3-15(12)20)22-10-13(9-16(22)23)17(24)21-11-19(18(25)26)4-6-27-7-5-19/h2-3,8,13H,4-7,9-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyAFMONIBHRBZGQC-UHFFFAOYSA-N
MW378.40 g/mol
LogP1.48
Rot. Bonds5

About 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542007) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542007
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(N2CC(C(=O)NCC3(C(=O)O)CCOCC3)CC2=O)ccc1F
InChIInChI=1S/C19H23FN2O5/c1-12-8-14(2-3-15(12)20)22-10-13(9-16(22)23)17(24)21-11-19(18(25)26)4-6-27-7-5-19/h2-3,8,13H,4-7,9-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyAFMONIBHRBZGQC-UHFFFAOYSA-N
XLogP1.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541559
1-(4-fluoro-3-methylphenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 110021472
4-[[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541807
4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541802
1-(4-fluoro-3-methylphenyl)-N-(2-hydroxypentyl)-5-oxopyrrolidine-3-carboxamide
CID 110021602
4-[[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542267
1-(4-fluoro-3-methylphenyl)-N-(4-hydroxy-2-methylpentyl)-5-oxopyrrolidine-3-carboxamide
CID 110021375
(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 51895433
2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120513243
1-(4-fluoro-3-methylphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 110022001
1-(4-fluoro-3-methylphenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 86785456
(3S)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124753007

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542007) is 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is Cc1cc(N2CC(C(=O)NCC3(C(=O)O)CCOCC3)CC2=O)ccc1F.
What is the InChIKey of 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is AFMONIBHRBZGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-12-8-14(2-3-15(12)20)22-10-13(9-16(22)23)17(24)21-11-19(18(25)26)4-6-27-7-5-19/h2-3,8,13H,4-7,9-11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 378.40 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).