(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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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).