(3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one

C16H17FN2O2 — CID 96568064

IUPAC(3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one
SMILESC#CCOc1cc(F)ccc1N[C@H]1CCN(C2CC2)C1=O
InChIInChI=1S/C16H17FN2O2/c1-2-9-21-15-10-11(17)3-6-13(15)18-14-7-8-19(16(14)20)12-4-5-12/h1,3,6,10,12,14,18H,4-5,7-9H2/t14-/m0/s1
InChIKeyHYJSTKSKDDWKNN-AWEZNQCLSA-N
MW288.32 g/mol
LogP2.01
Rot. Bonds5

About (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one

(3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one (PubChem CID 96568064) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one
PubChem CID96568064
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name(3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one
SMILESC#CCOc1cc(F)ccc1N[C@H]1CCN(C2CC2)C1=O
InChIInChI=1S/C16H17FN2O2/c1-2-9-21-15-10-11(17)3-6-13(15)18-14-7-8-19(16(14)20)12-4-5-12/h1,3,6,10,12,14,18H,4-5,7-9H2/t14-/m0/s1
InChIKeyHYJSTKSKDDWKNN-AWEZNQCLSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, 2-oxo-2-(1-pyrrolidinyl)-N-(2-methoxyphenyl)-
CID 550974
N-(2-ethoxyphenyl)-2-(3-oxopiperazin-2-yl)acetamide
CID 2956602
N-Cyclopropyl-2-(2-ethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 3155025
Pyrrolidine-1,2-dicarboxylic acid 1-cyclohexylamide 2-[(2-methoxy-phenyl)-amide]
CID 3219731
N-Cyclopropyl-2-(2-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 3224963
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 3324480
N-(2-methoxyphenyl)-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 16309134
2-[methyl(2-phenoxyethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 18078643
Ethyl 2-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]acetate
CID 2850011
1-(2-Methoxyphenyl)-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione
CID 2883940
1-(2-Ethoxyphenyl)-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione
CID 3149582
3-Morpholin-4-yl-1-(2-propoxyphenyl)pyrrolidine-2,5-dione
CID 3860882

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one?
The IUPAC name of (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one (CID 96568064) is (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one is C#CCOc1cc(F)ccc1N[C@H]1CCN(C2CC2)C1=O.
What is the InChIKey of (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one?
The InChIKey is HYJSTKSKDDWKNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-9-21-15-10-11(17)3-6-13(15)18-14-7-8-19(16(14)20)12-4-5-12/h1,3,6,10,12,14,18H,4-5,7-9H2/t14-/m0/s1.
What are the key properties of (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one?
(3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one has a molecular weight of 288.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one is sourced from PubChem (CID 96568064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).