methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate

C17H19FN2O4 — CID 95312125

IUPACmethyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(F)c1NC(=O)[C@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C17H19FN2O4/c1-9-3-6-12(18)15(14(9)17(23)24-2)19-16(22)10-7-13(21)20(8-10)11-4-5-11/h3,6,10-11H,4-5,7-8H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyIEEOYMFPYSHGGB-JTQLQIEISA-N
MW334.35 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate

methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate (PubChem CID 95312125) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate
PubChem CID95312125
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(F)c1NC(=O)[C@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C17H19FN2O4/c1-9-3-6-12(18)15(14(9)17(23)24-2)19-16(22)10-7-13(21)20(8-10)11-4-5-11/h3,6,10-11H,4-5,7-8H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyIEEOYMFPYSHGGB-JTQLQIEISA-N
XLogP1.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate with MolForge

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Related Compounds

(3S)-1-cyclopentyl-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8572944
1-cyclopentyl-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43024507
(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 6920596
methyl 2-[[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 96999431
methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40636618
methyl 2-[(1-cyclohexyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 2856288
ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185234
1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 60717522
(3R)-1-cyclohexyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40822798
N-(3-bromo-4-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 113182274
N-(3-chloro-4-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 17081380
(3R)-1-cyclohexyl-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40596002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate?
The IUPAC name of methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate (CID 95312125) is methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate is COC(=O)c1c(C)ccc(F)c1NC(=O)[C@H]1CC(=O)N(C2CC2)C1.
What is the InChIKey of methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate?
The InChIKey is IEEOYMFPYSHGGB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-9-3-6-12(18)15(14(9)17(23)24-2)19-16(22)10-7-13(21)20(8-10)11-4-5-11/h3,6,10-11H,4-5,7-8H2,1-2H3,(H,19,22)/t10-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate?
methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate has a molecular weight of 334.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonyl]amino]-3-fluoro-6-methylbenzoate is sourced from PubChem (CID 95312125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).